3-bromo-N-[4-chloro-2-[(Z)-3-(1-cyclopropylethylamino)-2-fluoro-3-oxoprop-1-enyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

C24H21BrCl2FN5O2 — CID 175484531

About 3-bromo-N-[4-chloro-2-[(Z)-3-(1-cyclopropylethylamino)-2-fluoro-3-oxoprop-1-enyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

3-bromo-N-[4-chloro-2-[(Z)-3-(1-cyclopropylethylamino)-2-fluoro-3-oxoprop-1-enyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (PubChem CID 175484531) has the molecular formula C24H21BrCl2FN5O2 and a molecular weight of 581.27 g/mol. Its IUPAC name is 3-bromo-N-[4-chloro-2-[(Z)-3-(1-cyclopropylethylamino)-2-fluoro-3-oxoprop-1-enyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-bromo-N-[4-chloro-2-[(Z)-3-(1-cyclopropylethylamino)-2-fluoro-3-oxoprop-1-enyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
• PubChem CID: 175484531
• Molecular Formula: C24H21BrCl2FN5O2
• Molecular Weight: 581.27 g/mol
• Exact Mass: 579.02
• IUPAC Name: 3-bromo-N-[4-chloro-2-[(Z)-3-(1-cyclopropylethylamino)-2-fluoro-3-oxoprop-1-enyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
• SMILES: Cc1cc(Cl)cc(/C=C(\F)C(=O)NC(C)C2CC2)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
• InChI: InChI=1S/C24H21BrCl2FN5O2/c1-12-8-16(26)9-15(10-18(28)23(34)30-13(2)14-5-6-14)21(12)31-24(35)19-11-20(25)32-33(19)22-17(27)4-3-7-29-22/h3-4,7-11,13-14H,5-6H2,1-2H3,(H,30,34)(H,31,35)/b18-10-
• InChIKey: NLAXLUXDYUDXQE-ZDLGFXPLSA-N
• XLogP: 6.12
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.27
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-chloro-2-[(Z)-3-(1-cyclopropylethylamino)-2-fluoro-3-oxoprop-1-enyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

The IUPAC name of 3-bromo-N-[4-chloro-2-[(Z)-3-(1-cyclopropylethylamino)-2-fluoro-3-oxoprop-1-enyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (CID 175484531) is 3-bromo-N-[4-chloro-2-[(Z)-3-(1-cyclopropylethylamino)-2-fluoro-3-oxoprop-1-enyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.

What is the SMILES notation for 3-bromo-N-[4-chloro-2-[(Z)-3-(1-cyclopropylethylamino)-2-fluoro-3-oxoprop-1-enyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

The canonical SMILES for 3-bromo-N-[4-chloro-2-[(Z)-3-(1-cyclopropylethylamino)-2-fluoro-3-oxoprop-1-enyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is Cc1cc(Cl)cc(/C=C(\F)C(=O)NC(C)C2CC2)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.

What is the InChIKey of 3-bromo-N-[4-chloro-2-[(Z)-3-(1-cyclopropylethylamino)-2-fluoro-3-oxoprop-1-enyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

The InChIKey is NLAXLUXDYUDXQE-ZDLGFXPLSA-N. The full InChI is InChI=1S/C24H21BrCl2FN5O2/c1-12-8-16(26)9-15(10-18(28)23(34)30-13(2)14-5-6-14)21(12)31-24(35)19-11-20(25)32-33(19)22-17(27)4-3-7-29-22/h3-4,7-11,13-14H,5-6H2,1-2H3,(H,30,34)(H,31,35)/b18-10-.

What are the key properties of 3-bromo-N-[4-chloro-2-[(Z)-3-(1-cyclopropylethylamino)-2-fluoro-3-oxoprop-1-enyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

3-bromo-N-[4-chloro-2-[(Z)-3-(1-cyclopropylethylamino)-2-fluoro-3-oxoprop-1-enyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide has a molecular weight of 581.27 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[4-chloro-2-[(Z)-3-(1-cyclopropylethylamino)-2-fluoro-3-oxoprop-1-enyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is sourced from PubChem (CID 175484531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).