N-[2-[(2-anilino-2-oxoethoxy)carbamoyl]-4-chloro-6-methylphenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

C25H19BrCl2N6O4 — CID 71512324

About N-[2-[(2-anilino-2-oxoethoxy)carbamoyl]-4-chloro-6-methylphenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

N-[2-[(2-anilino-2-oxoethoxy)carbamoyl]-4-chloro-6-methylphenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (PubChem CID 71512324) has the molecular formula C25H19BrCl2N6O4 and a molecular weight of 618.28 g/mol. Its IUPAC name is N-[2-[(2-anilino-2-oxoethoxy)carbamoyl]-4-chloro-6-methylphenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(2-anilino-2-oxoethoxy)carbamoyl]-4-chloro-6-methylphenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
• PubChem CID: 71512324
• Molecular Formula: C25H19BrCl2N6O4
• Molecular Weight: 618.28 g/mol
• Exact Mass: 616.00
• IUPAC Name: N-[2-[(2-anilino-2-oxoethoxy)carbamoyl]-4-chloro-6-methylphenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
• SMILES: Cc1cc(Cl)cc(C(=O)NOCC(=O)Nc2ccccc2)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
• InChI: InChI=1S/C25H19BrCl2N6O4/c1-14-10-15(27)11-17(24(36)33-38-13-21(35)30-16-6-3-2-4-7-16)22(14)31-25(37)19-12-20(26)32-34(19)23-18(28)8-5-9-29-23/h2-12H,13H2,1H3,(H,30,35)(H,31,37)(H,33,36)
• InChIKey: DNENYAVGYDIMCQ-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 127.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.28
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-anilino-2-oxoethoxy)carbamoyl]-4-chloro-6-methylphenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

The IUPAC name of N-[2-[(2-anilino-2-oxoethoxy)carbamoyl]-4-chloro-6-methylphenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (CID 71512324) is N-[2-[(2-anilino-2-oxoethoxy)carbamoyl]-4-chloro-6-methylphenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.

What is the SMILES notation for N-[2-[(2-anilino-2-oxoethoxy)carbamoyl]-4-chloro-6-methylphenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

The canonical SMILES for N-[2-[(2-anilino-2-oxoethoxy)carbamoyl]-4-chloro-6-methylphenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is Cc1cc(Cl)cc(C(=O)NOCC(=O)Nc2ccccc2)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.

What is the InChIKey of N-[2-[(2-anilino-2-oxoethoxy)carbamoyl]-4-chloro-6-methylphenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

The InChIKey is DNENYAVGYDIMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrCl2N6O4/c1-14-10-15(27)11-17(24(36)33-38-13-21(35)30-16-6-3-2-4-7-16)22(14)31-25(37)19-12-20(26)32-34(19)23-18(28)8-5-9-29-23/h2-12H,13H2,1H3,(H,30,35)(H,31,37)(H,33,36).

What are the key properties of N-[2-[(2-anilino-2-oxoethoxy)carbamoyl]-4-chloro-6-methylphenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

N-[2-[(2-anilino-2-oxoethoxy)carbamoyl]-4-chloro-6-methylphenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide has a molecular weight of 618.28 g/mol, XLogP of 5.20, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2-anilino-2-oxoethoxy)carbamoyl]-4-chloro-6-methylphenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is sourced from PubChem (CID 71512324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).