4-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-(dimethylamino)-6-oxo-1-phenacyl-3-pyridinyl]pyrazole-1-carbonyl]benzoic acid

C31H26ClN5O5S — CID 118959275

About 4-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-(dimethylamino)-6-oxo-1-phenacyl-3-pyridinyl]pyrazole-1-carbonyl]benzoic acid

4-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-(dimethylamino)-6-oxo-1-phenacyl-3-pyridinyl]pyrazole-1-carbonyl]benzoic acid (PubChem CID 118959275) has the molecular formula C31H26ClN5O5S and a molecular weight of 616.10 g/mol. Its IUPAC name is 4-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-(dimethylamino)-6-oxo-1-phenacyl-3-pyridinyl]pyrazole-1-carbonyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-(dimethylamino)-6-oxo-1-phenacyl-3-pyridinyl]pyrazole-1-carbonyl]benzoic acid
• PubChem CID: 118959275
• Molecular Formula: C31H26ClN5O5S
• Molecular Weight: 616.10 g/mol
• Exact Mass: 615.13
• IUPAC Name: 4-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-(dimethylamino)-6-oxo-1-phenacyl-3-pyridinyl]pyrazole-1-carbonyl]benzoic acid
• SMILES: CN(C)c1c(-c2cc(NCc3ccc(Cl)s3)n(C(=O)c3ccc(C(=O)O)cc3)n2)ccc(=O)n1CC(=O)c1ccccc1
• InChI: InChI=1S/C31H26ClN5O5S/c1-35(2)29-23(13-15-28(39)36(29)18-25(38)19-6-4-3-5-7-19)24-16-27(33-17-22-12-14-26(32)43-22)37(34-24)30(40)20-8-10-21(11-9-20)31(41)42/h3-16,33H,17-18H2,1-2H3,(H,41,42)
• InChIKey: BUUNRNFODJSMBS-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 126.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.10
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-(dimethylamino)-6-oxo-1-phenacyl-3-pyridinyl]pyrazole-1-carbonyl]benzoic acid?

The IUPAC name of 4-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-(dimethylamino)-6-oxo-1-phenacyl-3-pyridinyl]pyrazole-1-carbonyl]benzoic acid (CID 118959275) is 4-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-(dimethylamino)-6-oxo-1-phenacyl-3-pyridinyl]pyrazole-1-carbonyl]benzoic acid.

What is the SMILES notation for 4-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-(dimethylamino)-6-oxo-1-phenacyl-3-pyridinyl]pyrazole-1-carbonyl]benzoic acid?

The canonical SMILES for 4-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-(dimethylamino)-6-oxo-1-phenacyl-3-pyridinyl]pyrazole-1-carbonyl]benzoic acid is CN(C)c1c(-c2cc(NCc3ccc(Cl)s3)n(C(=O)c3ccc(C(=O)O)cc3)n2)ccc(=O)n1CC(=O)c1ccccc1.

What is the InChIKey of 4-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-(dimethylamino)-6-oxo-1-phenacyl-3-pyridinyl]pyrazole-1-carbonyl]benzoic acid?

The InChIKey is BUUNRNFODJSMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClN5O5S/c1-35(2)29-23(13-15-28(39)36(29)18-25(38)19-6-4-3-5-7-19)24-16-27(33-17-22-12-14-26(32)43-22)37(34-24)30(40)20-8-10-21(11-9-20)31(41)42/h3-16,33H,17-18H2,1-2H3,(H,41,42).

What are the key properties of 4-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-(dimethylamino)-6-oxo-1-phenacyl-3-pyridinyl]pyrazole-1-carbonyl]benzoic acid?

4-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-(dimethylamino)-6-oxo-1-phenacyl-3-pyridinyl]pyrazole-1-carbonyl]benzoic acid has a molecular weight of 616.10 g/mol, XLogP of 5.37, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-(dimethylamino)-6-oxo-1-phenacyl-3-pyridinyl]pyrazole-1-carbonyl]benzoic acid is sourced from PubChem (CID 118959275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).