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

C13H6Cl2F6N4 — CID 10294562

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(methylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCNc1c(C#N)c(C(F)(F)F)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H6Cl2F6N4/c1-23-11-6(4-22)10(13(19,20)21)24-25(11)9-7(14)2-5(3-8(9)15)12(16,17)18/h2-3,23H,1H3
InChIKeyXTBCRGSBQYRKTP-UHFFFAOYSA-N
MW403.11 g/mol
LogP5.13
Rot. Bonds2

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

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(methylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile (PubChem CID 10294562) has the molecular formula C13H6Cl2F6N4 and a molecular weight of 403.11 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(methylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(methylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile
PubChem CID10294562
Molecular FormulaC13H6Cl2F6N4
Molecular Weight403.11 g/mol
Exact Mass401.99
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(methylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCNc1c(C#N)c(C(F)(F)F)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H6Cl2F6N4/c1-23-11-6(4-22)10(13(19,20)21)24-25(11)9-7(14)2-5(3-8(9)15)12(16,17)18/h2-3,23H,1H3
InChIKeyXTBCRGSBQYRKTP-UHFFFAOYSA-N
XLogP5.13
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.11
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(methylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(methylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(methylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile (CID 10294562) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(methylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(methylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(methylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile is CNc1c(C#N)c(C(F)(F)F)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(methylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is XTBCRGSBQYRKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2F6N4/c1-23-11-6(4-22)10(13(19,20)21)24-25(11)9-7(14)2-5(3-8(9)15)12(16,17)18/h2-3,23H,1H3.
What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(methylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(methylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile has a molecular weight of 403.11 g/mol, XLogP of 5.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(methylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 10294562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).