4-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile

C11H6ClF3N4 — CID 141198821

IUPAC4-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2ccc(C(F)(F)F)cc2Cl)cc1N
InChIInChI=1S/C11H6ClF3N4/c12-7-3-6(11(13,14)15)1-2-10(7)19-5-8(17)9(4-16)18-19/h1-3,5H,17H2
InChIKeyYVOVFKOFPYVTOX-UHFFFAOYSA-N
MW286.64 g/mol
LogP3.00
Rot. Bonds1

About 4-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile

4-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile (PubChem CID 141198821) has the molecular formula C11H6ClF3N4 and a molecular weight of 286.64 g/mol. Its IUPAC name is 4-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
PubChem CID141198821
Molecular FormulaC11H6ClF3N4
Molecular Weight286.64 g/mol
Exact Mass286.02
IUPAC Name4-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2ccc(C(F)(F)F)cc2Cl)cc1N
InChIInChI=1S/C11H6ClF3N4/c12-7-3-6(11(13,14)15)1-2-10(7)19-5-8(17)9(4-16)18-19/h1-3,5H,17H2
InChIKeyYVOVFKOFPYVTOX-UHFFFAOYSA-N
XLogP3.00
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.64
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
The IUPAC name of 4-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile (CID 141198821) is 4-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile.
What is the SMILES notation for 4-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
The canonical SMILES for 4-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile is N#Cc1nn(-c2ccc(C(F)(F)F)cc2Cl)cc1N.
What is the InChIKey of 4-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
The InChIKey is YVOVFKOFPYVTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF3N4/c12-7-3-6(11(13,14)15)1-2-10(7)19-5-8(17)9(4-16)18-19/h1-3,5H,17H2.
What are the key properties of 4-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
4-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile has a molecular weight of 286.64 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 141198821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).