3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzonitrile

C12H11N3O — CID 70069908

IUPAC3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2nccc2CO)c1
InChIInChI=1S/C12H11N3O/c13-7-10-2-1-3-11(6-10)8-15-12(9-16)4-5-14-15/h1-6,16H,8-9H2
InChIKeyNIIYOWMNBAENAG-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.30
Rot. Bonds3

About 3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzonitrile

3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzonitrile (PubChem CID 70069908) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzonitrile
PubChem CID70069908
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2nccc2CO)c1
InChIInChI=1S/C12H11N3O/c13-7-10-2-1-3-11(6-10)8-15-12(9-16)4-5-14-15/h1-6,16H,8-9H2
InChIKeyNIIYOWMNBAENAG-UHFFFAOYSA-N
XLogP1.30
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile
CID 43647357
3-[[4,5-bis(trimethylsilyl)triazol-1-yl]methyl]benzonitrile
CID 102525651
3-[(5,6-difluorobenzotriazol-2-yl)methyl]benzonitrile
CID 83968887
3-(2-hydroxyethyl)benzonitrile
CID 14926727
3-(phosphanylmethyl)benzonitrile
CID 143041927
1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565410
3-[(5-amino-4-nitropyrazol-1-yl)methyl]benzonitrile
CID 75440501
3-[(5-phenyltriazol-1-yl)methyl]benzonitrile
CID 82221921
3-[(5,6-difluorobenzotriazol-1-yl)methyl]benzonitrile
CID 82147092
3-[[5-(2-phenylethyl)tetrazol-1-yl]methyl]benzonitrile
CID 84759377
3-[[6-(hydroxymethyl)indol-1-yl]methyl]benzonitrile
CID 102913186
3-[(4-ethylpyrazol-1-yl)methyl]benzonitrile
CID 130219655

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzonitrile (CID 70069908) is 3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzonitrile is N#Cc1cccc(Cn2nccc2CO)c1.
What is the InChIKey of 3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzonitrile?
The InChIKey is NIIYOWMNBAENAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c13-7-10-2-1-3-11(6-10)8-15-12(9-16)4-5-14-15/h1-6,16H,8-9H2.
What are the key properties of 3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzonitrile?
3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzonitrile has a molecular weight of 213.24 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 70069908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).