3-bromo-N-[4-chloro-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-1-(2-chloro-4-fluorophenyl)pyrazole-5-carboxamide

C23H20BrCl2FN4O2 — CID 23725193

IUPAC3-bromo-N-[4-chloro-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-1-(2-chloro-4-fluorophenyl)pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(=O)NC(C)C2CC2)c1NC(=O)c1cc(Br)nn1-c1ccc(F)cc1Cl
InChIInChI=1S/C23H20BrCl2FN4O2/c1-11-7-14(25)8-16(22(32)28-12(2)13-3-4-13)21(11)29-23(33)19-10-20(24)30-31(19)18-6-5-15(27)9-17(18)26/h5-10,12-13H,3-4H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyAVYLLYRKZFAMLQ-UHFFFAOYSA-N
MW554.25 g/mol
LogP6.17
Rot. Bonds6

About 3-bromo-N-[4-chloro-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-1-(2-chloro-4-fluorophenyl)pyrazole-5-carboxamide

3-bromo-N-[4-chloro-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-1-(2-chloro-4-fluorophenyl)pyrazole-5-carboxamide (PubChem CID 23725193) has the molecular formula C23H20BrCl2FN4O2 and a molecular weight of 554.25 g/mol. Its IUPAC name is 3-bromo-N-[4-chloro-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-1-(2-chloro-4-fluorophenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[4-chloro-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-1-(2-chloro-4-fluorophenyl)pyrazole-5-carboxamide
PubChem CID23725193
Molecular FormulaC23H20BrCl2FN4O2
Molecular Weight554.25 g/mol
Exact Mass552.01
IUPAC Name3-bromo-N-[4-chloro-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-1-(2-chloro-4-fluorophenyl)pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(=O)NC(C)C2CC2)c1NC(=O)c1cc(Br)nn1-c1ccc(F)cc1Cl
InChIInChI=1S/C23H20BrCl2FN4O2/c1-11-7-14(25)8-16(22(32)28-12(2)13-3-4-13)21(11)29-23(33)19-10-20(24)30-31(19)18-6-5-15(27)9-17(18)26/h5-10,12-13H,3-4H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyAVYLLYRKZFAMLQ-UHFFFAOYSA-N
XLogP6.17
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.25
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-chloro-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-1-(2-chloro-4-fluorophenyl)pyrazole-5-carboxamide?
The IUPAC name of 3-bromo-N-[4-chloro-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-1-(2-chloro-4-fluorophenyl)pyrazole-5-carboxamide (CID 23725193) is 3-bromo-N-[4-chloro-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-1-(2-chloro-4-fluorophenyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-bromo-N-[4-chloro-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-1-(2-chloro-4-fluorophenyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-bromo-N-[4-chloro-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-1-(2-chloro-4-fluorophenyl)pyrazole-5-carboxamide is Cc1cc(Cl)cc(C(=O)NC(C)C2CC2)c1NC(=O)c1cc(Br)nn1-c1ccc(F)cc1Cl.
What is the InChIKey of 3-bromo-N-[4-chloro-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-1-(2-chloro-4-fluorophenyl)pyrazole-5-carboxamide?
The InChIKey is AVYLLYRKZFAMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrCl2FN4O2/c1-11-7-14(25)8-16(22(32)28-12(2)13-3-4-13)21(11)29-23(33)19-10-20(24)30-31(19)18-6-5-15(27)9-17(18)26/h5-10,12-13H,3-4H2,1-2H3,(H,28,32)(H,29,33).
What are the key properties of 3-bromo-N-[4-chloro-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-1-(2-chloro-4-fluorophenyl)pyrazole-5-carboxamide?
3-bromo-N-[4-chloro-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-1-(2-chloro-4-fluorophenyl)pyrazole-5-carboxamide has a molecular weight of 554.25 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-chloro-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-1-(2-chloro-4-fluorophenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 23725193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).