2-(4-phenylpyrazol-1-yl)propanenitrile

C12H11N3 — CID 62772199

IUPAC2-(4-phenylpyrazol-1-yl)propanenitrile
SMILESCC(C#N)n1cc(-c2ccccc2)cn1
InChIInChI=1S/C12H11N3/c1-10(7-13)15-9-12(8-14-15)11-5-3-2-4-6-11/h2-6,8-10H,1H3
InChIKeyHVVBAWANLFBLRG-UHFFFAOYSA-N
MW197.24 g/mol
LogP2.63
Rot. Bonds2

About 2-(4-phenylpyrazol-1-yl)propanenitrile

2-(4-phenylpyrazol-1-yl)propanenitrile (PubChem CID 62772199) has the molecular formula C12H11N3 and a molecular weight of 197.24 g/mol. Its IUPAC name is 2-(4-phenylpyrazol-1-yl)propanenitrile.

Molecular Properties

Compound Name2-(4-phenylpyrazol-1-yl)propanenitrile
PubChem CID62772199
Molecular FormulaC12H11N3
Molecular Weight197.24 g/mol
Exact Mass197.10
IUPAC Name2-(4-phenylpyrazol-1-yl)propanenitrile
SMILESCC(C#N)n1cc(-c2ccccc2)cn1
InChIInChI=1S/C12H11N3/c1-10(7-13)15-9-12(8-14-15)11-5-3-2-4-6-11/h2-6,8-10H,1H3
InChIKeyHVVBAWANLFBLRG-UHFFFAOYSA-N
XLogP2.63
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylpyrazol-1-yl)propanenitrile?
The IUPAC name of 2-(4-phenylpyrazol-1-yl)propanenitrile (CID 62772199) is 2-(4-phenylpyrazol-1-yl)propanenitrile.
What is the SMILES notation for 2-(4-phenylpyrazol-1-yl)propanenitrile?
The canonical SMILES for 2-(4-phenylpyrazol-1-yl)propanenitrile is CC(C#N)n1cc(-c2ccccc2)cn1.
What is the InChIKey of 2-(4-phenylpyrazol-1-yl)propanenitrile?
The InChIKey is HVVBAWANLFBLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3/c1-10(7-13)15-9-12(8-14-15)11-5-3-2-4-6-11/h2-6,8-10H,1H3.
What are the key properties of 2-(4-phenylpyrazol-1-yl)propanenitrile?
2-(4-phenylpyrazol-1-yl)propanenitrile has a molecular weight of 197.24 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylpyrazol-1-yl)propanenitrile is sourced from PubChem (CID 62772199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).