1-benzyl-3-(hydroxymethyl)pyrazole-4-carbonitrile

C12H11N3O — CID 54567459

IUPAC1-benzyl-3-(hydroxymethyl)pyrazole-4-carbonitrile
SMILESN#Cc1cn(Cc2ccccc2)nc1CO
InChIInChI=1S/C12H11N3O/c13-6-11-8-15(14-12(11)9-16)7-10-4-2-1-3-5-10/h1-5,8,16H,7,9H2
InChIKeyZUVZDVZAJCBKKN-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.30
Rot. Bonds3

About 1-benzyl-3-(hydroxymethyl)pyrazole-4-carbonitrile

1-benzyl-3-(hydroxymethyl)pyrazole-4-carbonitrile (PubChem CID 54567459) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 1-benzyl-3-(hydroxymethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-benzyl-3-(hydroxymethyl)pyrazole-4-carbonitrile
PubChem CID54567459
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name1-benzyl-3-(hydroxymethyl)pyrazole-4-carbonitrile
SMILESN#Cc1cn(Cc2ccccc2)nc1CO
InChIInChI=1S/C12H11N3O/c13-6-11-8-15(14-12(11)9-16)7-10-4-2-1-3-5-10/h1-5,8,16H,7,9H2
InChIKeyZUVZDVZAJCBKKN-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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(hydroxymethyl)pyrazole-4-carbonitrile?
The IUPAC name of 1-benzyl-3-(hydroxymethyl)pyrazole-4-carbonitrile (CID 54567459) is 1-benzyl-3-(hydroxymethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 1-benzyl-3-(hydroxymethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 1-benzyl-3-(hydroxymethyl)pyrazole-4-carbonitrile is N#Cc1cn(Cc2ccccc2)nc1CO.
What is the InChIKey of 1-benzyl-3-(hydroxymethyl)pyrazole-4-carbonitrile?
The InChIKey is ZUVZDVZAJCBKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c13-6-11-8-15(14-12(11)9-16)7-10-4-2-1-3-5-10/h1-5,8,16H,7,9H2.
What are the key properties of 1-benzyl-3-(hydroxymethyl)pyrazole-4-carbonitrile?
1-benzyl-3-(hydroxymethyl)pyrazole-4-carbonitrile 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 1-benzyl-3-(hydroxymethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 54567459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).