3-amino-5-[4-(hydroxymethyl)phenyl]-1H-pyrazole-4-carbonitrile

C11H10N4O — CID 123467173

IUPAC3-amino-5-[4-(hydroxymethyl)phenyl]-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(N)n[nH]c1-c1ccc(CO)cc1
InChIInChI=1S/C11H10N4O/c12-5-9-10(14-15-11(9)13)8-3-1-7(6-16)2-4-8/h1-4,16H,6H2,(H3,13,14,15)
InChIKeyILVUDWOQKUCKTF-UHFFFAOYSA-N
MW214.23 g/mol
LogP1.02
Rot. Bonds2

About 3-amino-5-[4-(hydroxymethyl)phenyl]-1H-pyrazole-4-carbonitrile

3-amino-5-[4-(hydroxymethyl)phenyl]-1H-pyrazole-4-carbonitrile (PubChem CID 123467173) has the molecular formula C11H10N4O and a molecular weight of 214.23 g/mol. Its IUPAC name is 3-amino-5-[4-(hydroxymethyl)phenyl]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-5-[4-(hydroxymethyl)phenyl]-1H-pyrazole-4-carbonitrile
PubChem CID123467173
Molecular FormulaC11H10N4O
Molecular Weight214.23 g/mol
Exact Mass214.09
IUPAC Name3-amino-5-[4-(hydroxymethyl)phenyl]-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(N)n[nH]c1-c1ccc(CO)cc1
InChIInChI=1S/C11H10N4O/c12-5-9-10(14-15-11(9)13)8-3-1-7(6-16)2-4-8/h1-4,16H,6H2,(H3,13,14,15)
InChIKeyILVUDWOQKUCKTF-UHFFFAOYSA-N
XLogP1.02
TPSA98.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.23
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[4-(hydroxymethyl)phenyl]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-amino-5-[4-(hydroxymethyl)phenyl]-1H-pyrazole-4-carbonitrile (CID 123467173) is 3-amino-5-[4-(hydroxymethyl)phenyl]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-amino-5-[4-(hydroxymethyl)phenyl]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-amino-5-[4-(hydroxymethyl)phenyl]-1H-pyrazole-4-carbonitrile is N#Cc1c(N)n[nH]c1-c1ccc(CO)cc1.
What is the InChIKey of 3-amino-5-[4-(hydroxymethyl)phenyl]-1H-pyrazole-4-carbonitrile?
The InChIKey is ILVUDWOQKUCKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O/c12-5-9-10(14-15-11(9)13)8-3-1-7(6-16)2-4-8/h1-4,16H,6H2,(H3,13,14,15).
What are the key properties of 3-amino-5-[4-(hydroxymethyl)phenyl]-1H-pyrazole-4-carbonitrile?
3-amino-5-[4-(hydroxymethyl)phenyl]-1H-pyrazole-4-carbonitrile has a molecular weight of 214.23 g/mol, XLogP of 1.02, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[4-(hydroxymethyl)phenyl]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 123467173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).