4-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-methylphenyl)methylideneamino]pyrazole-3-carbonitrile

C19H10Cl3F3N4 — CID 139069675

IUPAC4-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-methylphenyl)methylideneamino]pyrazole-3-carbonitrile
SMILESCc1ccc(/C=N/c2c(Cl)c(C#N)nn2-c2c(Cl)cc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C19H10Cl3F3N4/c1-10-2-4-11(5-3-10)9-27-18-16(22)15(8-26)28-29(18)17-13(20)6-12(7-14(17)21)19(23,24)25/h2-7,9H,1H3/b27-9+
InChIKeyFAAYODBHQBXTMI-OXUBWTJQSA-N
MW457.67 g/mol
LogP6.78
Rot. Bonds3

About 4-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-methylphenyl)methylideneamino]pyrazole-3-carbonitrile

4-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-methylphenyl)methylideneamino]pyrazole-3-carbonitrile (PubChem CID 139069675) has the molecular formula C19H10Cl3F3N4 and a molecular weight of 457.67 g/mol. Its IUPAC name is 4-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-methylphenyl)methylideneamino]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-methylphenyl)methylideneamino]pyrazole-3-carbonitrile
PubChem CID139069675
Molecular FormulaC19H10Cl3F3N4
Molecular Weight457.67 g/mol
Exact Mass455.99
IUPAC Name4-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-methylphenyl)methylideneamino]pyrazole-3-carbonitrile
SMILESCc1ccc(/C=N/c2c(Cl)c(C#N)nn2-c2c(Cl)cc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C19H10Cl3F3N4/c1-10-2-4-11(5-3-10)9-27-18-16(22)15(8-26)28-29(18)17-13(20)6-12(7-14(17)21)19(23,24)25/h2-7,9H,1H3/b27-9+
InChIKeyFAAYODBHQBXTMI-OXUBWTJQSA-N
XLogP6.78
TPSA53.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.67
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-methylphenyl)methylideneamino]pyrazole-3-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 4-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-methylphenyl)methylideneamino]pyrazole-3-carbonitrile?
The IUPAC name of 4-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-methylphenyl)methylideneamino]pyrazole-3-carbonitrile (CID 139069675) is 4-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-methylphenyl)methylideneamino]pyrazole-3-carbonitrile.
What is the SMILES notation for 4-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-methylphenyl)methylideneamino]pyrazole-3-carbonitrile?
The canonical SMILES for 4-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-methylphenyl)methylideneamino]pyrazole-3-carbonitrile is Cc1ccc(/C=N/c2c(Cl)c(C#N)nn2-c2c(Cl)cc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of 4-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-methylphenyl)methylideneamino]pyrazole-3-carbonitrile?
The InChIKey is FAAYODBHQBXTMI-OXUBWTJQSA-N. The full InChI is InChI=1S/C19H10Cl3F3N4/c1-10-2-4-11(5-3-10)9-27-18-16(22)15(8-26)28-29(18)17-13(20)6-12(7-14(17)21)19(23,24)25/h2-7,9H,1H3/b27-9+.
What are the key properties of 4-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-methylphenyl)methylideneamino]pyrazole-3-carbonitrile?
4-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-methylphenyl)methylideneamino]pyrazole-3-carbonitrile has a molecular weight of 457.67 g/mol, XLogP of 6.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-methylphenyl)methylideneamino]pyrazole-3-carbonitrile is sourced from PubChem (CID 139069675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).