2-(3-methyl-1-phenylpyrazol-4-yl)acetonitrile

C12H11N3 — CID 86094579

IUPAC2-(3-methyl-1-phenylpyrazol-4-yl)acetonitrile
SMILESCc1nn(-c2ccccc2)cc1CC#N
InChIInChI=1S/C12H11N3/c1-10-11(7-8-13)9-15(14-10)12-5-3-2-4-6-12/h2-6,9H,7H2,1H3
InChIKeyBMNJXDXGBBWFCX-UHFFFAOYSA-N
MW197.24 g/mol
LogP2.25
Rot. Bonds2

About 2-(3-methyl-1-phenylpyrazol-4-yl)acetonitrile

2-(3-methyl-1-phenylpyrazol-4-yl)acetonitrile (PubChem CID 86094579) has the molecular formula C12H11N3 and a molecular weight of 197.24 g/mol. Its IUPAC name is 2-(3-methyl-1-phenylpyrazol-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-methyl-1-phenylpyrazol-4-yl)acetonitrile
PubChem CID86094579
Molecular FormulaC12H11N3
Molecular Weight197.24 g/mol
Exact Mass197.10
IUPAC Name2-(3-methyl-1-phenylpyrazol-4-yl)acetonitrile
SMILESCc1nn(-c2ccccc2)cc1CC#N
InChIInChI=1S/C12H11N3/c1-10-11(7-8-13)9-15(14-10)12-5-3-2-4-6-12/h2-6,9H,7H2,1H3
InChIKeyBMNJXDXGBBWFCX-UHFFFAOYSA-N
XLogP2.25
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 ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1-phenylpyrazol-4-yl)acetonitrile?
The IUPAC name of 2-(3-methyl-1-phenylpyrazol-4-yl)acetonitrile (CID 86094579) is 2-(3-methyl-1-phenylpyrazol-4-yl)acetonitrile.
What is the SMILES notation for 2-(3-methyl-1-phenylpyrazol-4-yl)acetonitrile?
The canonical SMILES for 2-(3-methyl-1-phenylpyrazol-4-yl)acetonitrile is Cc1nn(-c2ccccc2)cc1CC#N.
What is the InChIKey of 2-(3-methyl-1-phenylpyrazol-4-yl)acetonitrile?
The InChIKey is BMNJXDXGBBWFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3/c1-10-11(7-8-13)9-15(14-10)12-5-3-2-4-6-12/h2-6,9H,7H2,1H3.
What are the key properties of 2-(3-methyl-1-phenylpyrazol-4-yl)acetonitrile?
2-(3-methyl-1-phenylpyrazol-4-yl)acetonitrile has a molecular weight of 197.24 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1-phenylpyrazol-4-yl)acetonitrile is sourced from PubChem (CID 86094579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).