3-[4-(hydroxymethyl)-3-phenylpyrazol-1-yl]propanenitrile

C13H13N3O — CID 2876459

IUPAC3-[4-(hydroxymethyl)-3-phenylpyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(CO)c(-c2ccccc2)n1
InChIInChI=1S/C13H13N3O/c14-7-4-8-16-9-12(10-17)13(15-16)11-5-2-1-3-6-11/h1-3,5-6,9,17H,4,8,10H2
InChIKeyNVAIIDKRKVRJEW-UHFFFAOYSA-N
MW227.27 g/mol
LogP1.96
Rot. Bonds4

About 3-[4-(hydroxymethyl)-3-phenylpyrazol-1-yl]propanenitrile

3-[4-(hydroxymethyl)-3-phenylpyrazol-1-yl]propanenitrile (PubChem CID 2876459) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)-3-phenylpyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)-3-phenylpyrazol-1-yl]propanenitrile
PubChem CID2876459
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name3-[4-(hydroxymethyl)-3-phenylpyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(CO)c(-c2ccccc2)n1
InChIInChI=1S/C13H13N3O/c14-7-4-8-16-9-12(10-17)13(15-16)11-5-2-1-3-6-11/h1-3,5-6,9,17H,4,8,10H2
InChIKeyNVAIIDKRKVRJEW-UHFFFAOYSA-N
XLogP1.96
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)-3-phenylpyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-(hydroxymethyl)-3-phenylpyrazol-1-yl]propanenitrile (CID 2876459) is 3-[4-(hydroxymethyl)-3-phenylpyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(hydroxymethyl)-3-phenylpyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(hydroxymethyl)-3-phenylpyrazol-1-yl]propanenitrile is N#CCCn1cc(CO)c(-c2ccccc2)n1.
What is the InChIKey of 3-[4-(hydroxymethyl)-3-phenylpyrazol-1-yl]propanenitrile?
The InChIKey is NVAIIDKRKVRJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c14-7-4-8-16-9-12(10-17)13(15-16)11-5-2-1-3-6-11/h1-3,5-6,9,17H,4,8,10H2.
What are the key properties of 3-[4-(hydroxymethyl)-3-phenylpyrazol-1-yl]propanenitrile?
3-[4-(hydroxymethyl)-3-phenylpyrazol-1-yl]propanenitrile has a molecular weight of 227.27 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)-3-phenylpyrazol-1-yl]propanenitrile is sourced from PubChem (CID 2876459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).