3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;4-[2-(4-methylphenyl)ethylamino]-4-oxobutanoic acid

C31H31BrCl2N6O5 — CID 71575523

About 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;4-[2-(4-methylphenyl)ethylamino]-4-oxobutanoic acid

3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;4-[2-(4-methylphenyl)ethylamino]-4-oxobutanoic acid (PubChem CID 71575523) has the molecular formula C31H31BrCl2N6O5 and a molecular weight of 718.44 g/mol. Its IUPAC name is 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;4-[2-(4-methylphenyl)ethylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;4-[2-(4-methylphenyl)ethylamino]-4-oxobutanoic acid
• PubChem CID: 71575523
• Molecular Formula: C31H31BrCl2N6O5
• Molecular Weight: 718.44 g/mol
• Exact Mass: 716.09
• IUPAC Name: 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;4-[2-(4-methylphenyl)ethylamino]-4-oxobutanoic acid
• SMILES: CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.Cc1ccc(CCNC(=O)CCC(=O)O)cc1
• InChI: InChI=1S/C18H14BrCl2N5O2.C13H17NO3/c1-9-6-10(20)7-11(17(27)22-2)15(9)24-18(28)13-8-14(19)25-26(13)16-12(21)4-3-5-23-16;1-10-2-4-11(5-3-10)8-9-14-12(15)6-7-13(16)17/h3-8H,1-2H3,(H,22,27)(H,24,28);2-5H,6-9H2,1H3,(H,14,15)(H,16,17)
• InChIKey: WDTAVOTYCLQJFJ-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 155.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.44
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;4-[2-(4-methylphenyl)ethylamino]-4-oxobutanoic acid?

The IUPAC name of 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;4-[2-(4-methylphenyl)ethylamino]-4-oxobutanoic acid (CID 71575523) is 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;4-[2-(4-methylphenyl)ethylamino]-4-oxobutanoic acid.

What is the SMILES notation for 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;4-[2-(4-methylphenyl)ethylamino]-4-oxobutanoic acid?

The canonical SMILES for 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;4-[2-(4-methylphenyl)ethylamino]-4-oxobutanoic acid is CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.Cc1ccc(CCNC(=O)CCC(=O)O)cc1.

What is the InChIKey of 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;4-[2-(4-methylphenyl)ethylamino]-4-oxobutanoic acid?

The InChIKey is WDTAVOTYCLQJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrCl2N5O2.C13H17NO3/c1-9-6-10(20)7-11(17(27)22-2)15(9)24-18(28)13-8-14(19)25-26(13)16-12(21)4-3-5-23-16;1-10-2-4-11(5-3-10)8-9-14-12(15)6-7-13(16)17/h3-8H,1-2H3,(H,22,27)(H,24,28);2-5H,6-9H2,1H3,(H,14,15)(H,16,17).

What are the key properties of 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;4-[2-(4-methylphenyl)ethylamino]-4-oxobutanoic acid?

3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;4-[2-(4-methylphenyl)ethylamino]-4-oxobutanoic acid has a molecular weight of 718.44 g/mol, XLogP of 5.78, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;4-[2-(4-methylphenyl)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 71575523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).