2-[3-(4-methylphenyl)-1H-pyrazol-5-yl]acetonitrile

C12H11N3 — CID 14911015

IUPAC2-[3-(4-methylphenyl)-1H-pyrazol-5-yl]acetonitrile
SMILESCc1ccc(-c2cc(CC#N)[nH]n2)cc1
InChIInChI=1S/C12H11N3/c1-9-2-4-10(5-3-9)12-8-11(6-7-13)14-15-12/h2-5,8H,6H2,1H3,(H,14,15)
InChIKeySTGYTXNBWMZKBA-UHFFFAOYSA-N
MW197.24 g/mol
LogP2.45
Rot. Bonds2

About 2-[3-(4-methylphenyl)-1H-pyrazol-5-yl]acetonitrile

2-[3-(4-methylphenyl)-1H-pyrazol-5-yl]acetonitrile (PubChem CID 14911015) has the molecular formula C12H11N3 and a molecular weight of 197.24 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)-1H-pyrazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)-1H-pyrazol-5-yl]acetonitrile
PubChem CID14911015
Molecular FormulaC12H11N3
Molecular Weight197.24 g/mol
Exact Mass197.10
IUPAC Name2-[3-(4-methylphenyl)-1H-pyrazol-5-yl]acetonitrile
SMILESCc1ccc(-c2cc(CC#N)[nH]n2)cc1
InChIInChI=1S/C12H11N3/c1-9-2-4-10(5-3-9)12-8-11(6-7-13)14-15-12/h2-5,8H,6H2,1H3,(H,14,15)
InChIKeySTGYTXNBWMZKBA-UHFFFAOYSA-N
XLogP2.45
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)-1H-pyrazol-5-yl]acetonitrile?
The IUPAC name of 2-[3-(4-methylphenyl)-1H-pyrazol-5-yl]acetonitrile (CID 14911015) is 2-[3-(4-methylphenyl)-1H-pyrazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[3-(4-methylphenyl)-1H-pyrazol-5-yl]acetonitrile?
The canonical SMILES for 2-[3-(4-methylphenyl)-1H-pyrazol-5-yl]acetonitrile is Cc1ccc(-c2cc(CC#N)[nH]n2)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)-1H-pyrazol-5-yl]acetonitrile?
The InChIKey is STGYTXNBWMZKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3/c1-9-2-4-10(5-3-9)12-8-11(6-7-13)14-15-12/h2-5,8H,6H2,1H3,(H,14,15).
What are the key properties of 2-[3-(4-methylphenyl)-1H-pyrazol-5-yl]acetonitrile?
2-[3-(4-methylphenyl)-1H-pyrazol-5-yl]acetonitrile has a molecular weight of 197.24 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)-1H-pyrazol-5-yl]acetonitrile is sourced from PubChem (CID 14911015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).