5-chloro-1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonitrile

C11H5ClF3N3 — CID 57364445

IUPAC5-chloro-1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESN#Cc1c(C(F)(F)F)nn(-c2ccccc2)c1Cl
InChIInChI=1S/C11H5ClF3N3/c12-10-8(6-16)9(11(13,14)15)17-18(10)7-4-2-1-3-5-7/h1-5H
InChIKeyCEJBLHFARBAVDX-UHFFFAOYSA-N
MW271.63 g/mol
LogP3.42
Rot. Bonds1

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

5-chloro-1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonitrile (PubChem CID 57364445) has the molecular formula C11H5ClF3N3 and a molecular weight of 271.63 g/mol. Its IUPAC name is 5-chloro-1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-chloro-1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
PubChem CID57364445
Molecular FormulaC11H5ClF3N3
Molecular Weight271.63 g/mol
Exact Mass271.01
IUPAC Name5-chloro-1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESN#Cc1c(C(F)(F)F)nn(-c2ccccc2)c1Cl
InChIInChI=1S/C11H5ClF3N3/c12-10-8(6-16)9(11(13,14)15)17-18(10)7-4-2-1-3-5-7/h1-5H
InChIKeyCEJBLHFARBAVDX-UHFFFAOYSA-N
XLogP3.42
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.63
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-chloro-1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonitrile (CID 57364445) is 5-chloro-1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-chloro-1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-chloro-1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonitrile is N#Cc1c(C(F)(F)F)nn(-c2ccccc2)c1Cl.
What is the InChIKey of 5-chloro-1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is CEJBLHFARBAVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5ClF3N3/c12-10-8(6-16)9(11(13,14)15)17-18(10)7-4-2-1-3-5-7/h1-5H.
What are the key properties of 5-chloro-1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
5-chloro-1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonitrile has a molecular weight of 271.63 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 57364445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).