(3,5-DIMETHYL-1H-PYRAZOL-1-YL)METHANOL

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Molecule Category Free-form
UNII 968267D0AP
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key OBENDWOJIFFDLZ-UHFFFAOYSA-N
Smiles Cc1cc(C)n(CO)n1
InChI
InChI=1S/C6H10N2O/c1-5-3-6(2)8(4-9)7-5/h3,9H,4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H10N2O
Molecular Weight 126.16
AlogP 0.35
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 38.04
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 9.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Canavalia ensiformis
- 94300 - - -

Cross References

Resources Reference
ChEMBL CHEMBL1828958
FDA SRS 968267D0AP
PubChem 96393
SureChEMBL SCHEMBL94392
ZINC ZINC00164630
CONTENTS