1-(4-chlorophenyl)-N-[3-(diethylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C22H20ClF3N4O2 — CID 91152972

IUPAC1-(4-chlorophenyl)-N-[3-(diethylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCN(CC)C(=O)c1cccc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)c1
InChIInChI=1S/C22H20ClF3N4O2/c1-3-29(4-2)21(32)14-6-5-7-16(12-14)28-20(31)18-13-27-30(19(18)22(24,25)26)17-10-8-15(23)9-11-17/h5-13H,3-4H2,1-2H3,(H,28,31)
InChIKeyRWEOIHZPRQGGLK-UHFFFAOYSA-N
MW464.88 g/mol
LogP5.28
Rot. Bonds6

About 1-(4-chlorophenyl)-N-[3-(diethylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(4-chlorophenyl)-N-[3-(diethylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 91152972) has the molecular formula C22H20ClF3N4O2 and a molecular weight of 464.88 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[3-(diethylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[3-(diethylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID91152972
Molecular FormulaC22H20ClF3N4O2
Molecular Weight464.88 g/mol
Exact Mass464.12
IUPAC Name1-(4-chlorophenyl)-N-[3-(diethylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCN(CC)C(=O)c1cccc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)c1
InChIInChI=1S/C22H20ClF3N4O2/c1-3-29(4-2)21(32)14-6-5-7-16(12-14)28-20(31)18-13-27-30(19(18)22(24,25)26)17-10-8-15(23)9-11-17/h5-13H,3-4H2,1-2H3,(H,28,31)
InChIKeyRWEOIHZPRQGGLK-UHFFFAOYSA-N
XLogP5.28
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.88
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[3-(diethylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[3-(diethylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 91152972) is 1-(4-chlorophenyl)-N-[3-(diethylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[3-(diethylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[3-(diethylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is CCN(CC)C(=O)c1cccc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)c1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[3-(diethylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is RWEOIHZPRQGGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O2/c1-3-29(4-2)21(32)14-6-5-7-16(12-14)28-20(31)18-13-27-30(19(18)22(24,25)26)17-10-8-15(23)9-11-17/h5-13H,3-4H2,1-2H3,(H,28,31).
What are the key properties of 1-(4-chlorophenyl)-N-[3-(diethylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(4-chlorophenyl)-N-[3-(diethylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 464.88 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[3-(diethylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 91152972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).