3-bromo-N-[4-chloro-2-methyl-6-[(E)-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

C22H20BrCl2N5O2 — CID 175484514

About 3-bromo-N-[4-chloro-2-methyl-6-[(E)-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

3-bromo-N-[4-chloro-2-methyl-6-[(E)-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (PubChem CID 175484514) has the molecular formula C22H20BrCl2N5O2 and a molecular weight of 537.25 g/mol. Its IUPAC name is 3-bromo-N-[4-chloro-2-methyl-6-[(E)-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-bromo-N-[4-chloro-2-methyl-6-[(E)-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
• PubChem CID: 175484514
• Molecular Formula: C22H20BrCl2N5O2
• Molecular Weight: 537.25 g/mol
• Exact Mass: 535.02
• IUPAC Name: 3-bromo-N-[4-chloro-2-methyl-6-[(E)-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
• SMILES: Cc1cc(Cl)cc(/C=C/C(=O)NC(C)C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
• InChI: InChI=1S/C22H20BrCl2N5O2/c1-12(2)27-19(31)7-6-14-10-15(24)9-13(3)20(14)28-22(32)17-11-18(23)29-30(17)21-16(25)5-4-8-26-21/h4-12H,1-3H3,(H,27,31)(H,28,32)/b7-6+
• InChIKey: NCVIFNLHNCWTGW-VOTSOKGWSA-N
• XLogP: 5.44
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.25
LogP ≤ 5	5.44
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-methyl-6-[(E)-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

The IUPAC name of 3-bromo-N-[4-chloro-2-methyl-6-[(E)-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (CID 175484514) is 3-bromo-N-[4-chloro-2-methyl-6-[(E)-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.

What is the SMILES notation for 3-bromo-N-[4-chloro-2-methyl-6-[(E)-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

The canonical SMILES for 3-bromo-N-[4-chloro-2-methyl-6-[(E)-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is Cc1cc(Cl)cc(/C=C/C(=O)NC(C)C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.

What is the InChIKey of 3-bromo-N-[4-chloro-2-methyl-6-[(E)-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

The InChIKey is NCVIFNLHNCWTGW-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H20BrCl2N5O2/c1-12(2)27-19(31)7-6-14-10-15(24)9-13(3)20(14)28-22(32)17-11-18(23)29-30(17)21-16(25)5-4-8-26-21/h4-12H,1-3H3,(H,27,31)(H,28,32)/b7-6+.

What are the key properties of 3-bromo-N-[4-chloro-2-methyl-6-[(E)-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

3-bromo-N-[4-chloro-2-methyl-6-[(E)-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide has a molecular weight of 537.25 g/mol, XLogP of 5.44, 6 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-methyl-6-[(E)-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is sourced from PubChem (CID 175484514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).