2-(3-methylpyrazol-1-yl)-5-(trifluoromethyl)benzonitrile

C12H8F3N3 — CID 62487089

IUPAC2-(3-methylpyrazol-1-yl)-5-(trifluoromethyl)benzonitrile
SMILESCc1ccn(-c2ccc(C(F)(F)F)cc2C#N)n1
InChIInChI=1S/C12H8F3N3/c1-8-4-5-18(17-8)11-3-2-10(12(13,14)15)6-9(11)7-16/h2-6H,1H3
InChIKeyODBNGYWLFYSNBS-UHFFFAOYSA-N
MW251.21 g/mol
LogP3.07
Rot. Bonds1

About 2-(3-methylpyrazol-1-yl)-5-(trifluoromethyl)benzonitrile

2-(3-methylpyrazol-1-yl)-5-(trifluoromethyl)benzonitrile (PubChem CID 62487089) has the molecular formula C12H8F3N3 and a molecular weight of 251.21 g/mol. Its IUPAC name is 2-(3-methylpyrazol-1-yl)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(3-methylpyrazol-1-yl)-5-(trifluoromethyl)benzonitrile
PubChem CID62487089
Molecular FormulaC12H8F3N3
Molecular Weight251.21 g/mol
Exact Mass251.07
IUPAC Name2-(3-methylpyrazol-1-yl)-5-(trifluoromethyl)benzonitrile
SMILESCc1ccn(-c2ccc(C(F)(F)F)cc2C#N)n1
InChIInChI=1S/C12H8F3N3/c1-8-4-5-18(17-8)11-3-2-10(12(13,14)15)6-9(11)7-16/h2-6H,1H3
InChIKeyODBNGYWLFYSNBS-UHFFFAOYSA-N
XLogP3.07
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpyrazol-1-yl)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(3-methylpyrazol-1-yl)-5-(trifluoromethyl)benzonitrile (CID 62487089) is 2-(3-methylpyrazol-1-yl)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(3-methylpyrazol-1-yl)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(3-methylpyrazol-1-yl)-5-(trifluoromethyl)benzonitrile is Cc1ccn(-c2ccc(C(F)(F)F)cc2C#N)n1.
What is the InChIKey of 2-(3-methylpyrazol-1-yl)-5-(trifluoromethyl)benzonitrile?
The InChIKey is ODBNGYWLFYSNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3/c1-8-4-5-18(17-8)11-3-2-10(12(13,14)15)6-9(11)7-16/h2-6H,1H3.
What are the key properties of 2-(3-methylpyrazol-1-yl)-5-(trifluoromethyl)benzonitrile?
2-(3-methylpyrazol-1-yl)-5-(trifluoromethyl)benzonitrile has a molecular weight of 251.21 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpyrazol-1-yl)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 62487089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).