4-bromo-1-ethyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-3-carboxamide

C19H17BrN4O3S — CID 19267342

About 4-bromo-1-ethyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-3-carboxamide

4-bromo-1-ethyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-3-carboxamide (PubChem CID 19267342) has the molecular formula C19H17BrN4O3S and a molecular weight of 461.34 g/mol. Its IUPAC name is 4-bromo-1-ethyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-bromo-1-ethyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-3-carboxamide
• PubChem CID: 19267342
• Molecular Formula: C19H17BrN4O3S
• Molecular Weight: 461.34 g/mol
• Exact Mass: 460.02
• IUPAC Name: 4-bromo-1-ethyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-3-carboxamide
• SMILES: CCn1cc(Br)c(C(=O)Nc2cc(Sc3ccc(C)cc3)cc([N+](=O)[O-])c2)n1
• InChI: InChI=1S/C19H17BrN4O3S/c1-3-23-11-17(20)18(22-23)19(25)21-13-8-14(24(26)27)10-16(9-13)28-15-6-4-12(2)5-7-15/h4-11H,3H2,1-2H3,(H,21,25)
• InChIKey: BTFHWMVMJLGCQR-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 90.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.34
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-3-carboxamide?

The IUPAC name of 4-bromo-1-ethyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-3-carboxamide (CID 19267342) is 4-bromo-1-ethyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-3-carboxamide.

What is the SMILES notation for 4-bromo-1-ethyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-3-carboxamide?

The canonical SMILES for 4-bromo-1-ethyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-3-carboxamide is CCn1cc(Br)c(C(=O)Nc2cc(Sc3ccc(C)cc3)cc([N+](=O)[O-])c2)n1.

What is the InChIKey of 4-bromo-1-ethyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-3-carboxamide?

The InChIKey is BTFHWMVMJLGCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O3S/c1-3-23-11-17(20)18(22-23)19(25)21-13-8-14(24(26)27)10-16(9-13)28-15-6-4-12(2)5-7-15/h4-11H,3H2,1-2H3,(H,21,25).

What are the key properties of 4-bromo-1-ethyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-3-carboxamide?

4-bromo-1-ethyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-3-carboxamide has a molecular weight of 461.34 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-1-ethyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19267342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).