5-chloro-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile

C12H7ClF3N3 — CID 55235580

IUPAC5-chloro-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCc1ccccc1-n1nc(C(F)(F)F)c(C#N)c1Cl
InChIInChI=1S/C12H7ClF3N3/c1-7-4-2-3-5-9(7)19-11(13)8(6-17)10(18-19)12(14,15)16/h2-5H,1H3
InChIKeyQZKYYOXEFSPXHC-UHFFFAOYSA-N
MW285.66 g/mol
LogP3.72
Rot. Bonds1

About 5-chloro-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile

5-chloro-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile (PubChem CID 55235580) has the molecular formula C12H7ClF3N3 and a molecular weight of 285.66 g/mol. Its IUPAC name is 5-chloro-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-chloro-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
PubChem CID55235580
Molecular FormulaC12H7ClF3N3
Molecular Weight285.66 g/mol
Exact Mass285.03
IUPAC Name5-chloro-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCc1ccccc1-n1nc(C(F)(F)F)c(C#N)c1Cl
InChIInChI=1S/C12H7ClF3N3/c1-7-4-2-3-5-9(7)19-11(13)8(6-17)10(18-19)12(14,15)16/h2-5H,1H3
InChIKeyQZKYYOXEFSPXHC-UHFFFAOYSA-N
XLogP3.72
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.66
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-chloro-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile (CID 55235580) is 5-chloro-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-chloro-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-chloro-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile is Cc1ccccc1-n1nc(C(F)(F)F)c(C#N)c1Cl.
What is the InChIKey of 5-chloro-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is QZKYYOXEFSPXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3N3/c1-7-4-2-3-5-9(7)19-11(13)8(6-17)10(18-19)12(14,15)16/h2-5H,1H3.
What are the key properties of 5-chloro-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
5-chloro-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile has a molecular weight of 285.66 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 55235580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).