5-amino-4-(2-chlorophenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile

C17H8Cl3F3N4 — CID 18784067

IUPAC5-amino-4-(2-chlorophenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1-c1ccccc1Cl
InChIInChI=1S/C17H8Cl3F3N4/c18-10-4-2-1-3-9(10)14-13(7-24)26-27(16(14)25)15-11(19)5-8(6-12(15)20)17(21,22)23/h1-6H,25H2
InChIKeyRKBSJKOIGVKMLD-UHFFFAOYSA-N
MW431.63 g/mol
LogP5.97
Rot. Bonds2

About 5-amino-4-(2-chlorophenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile

5-amino-4-(2-chlorophenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile (PubChem CID 18784067) has the molecular formula C17H8Cl3F3N4 and a molecular weight of 431.63 g/mol. Its IUPAC name is 5-amino-4-(2-chlorophenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-4-(2-chlorophenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
PubChem CID18784067
Molecular FormulaC17H8Cl3F3N4
Molecular Weight431.63 g/mol
Exact Mass429.98
IUPAC Name5-amino-4-(2-chlorophenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1-c1ccccc1Cl
InChIInChI=1S/C17H8Cl3F3N4/c18-10-4-2-1-3-9(10)14-13(7-24)26-27(16(14)25)15-11(19)5-8(6-12(15)20)17(21,22)23/h1-6H,25H2
InChIKeyRKBSJKOIGVKMLD-UHFFFAOYSA-N
XLogP5.97
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.63
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(2-chlorophenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
The IUPAC name of 5-amino-4-(2-chlorophenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile (CID 18784067) is 5-amino-4-(2-chlorophenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-4-(2-chlorophenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-4-(2-chlorophenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1-c1ccccc1Cl.
What is the InChIKey of 5-amino-4-(2-chlorophenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
The InChIKey is RKBSJKOIGVKMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Cl3F3N4/c18-10-4-2-1-3-9(10)14-13(7-24)26-27(16(14)25)15-11(19)5-8(6-12(15)20)17(21,22)23/h1-6H,25H2.
What are the key properties of 5-amino-4-(2-chlorophenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
5-amino-4-(2-chlorophenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile has a molecular weight of 431.63 g/mol, XLogP of 5.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(2-chlorophenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 18784067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).