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

C27H26ClN5O5S — CID 118960153

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

4-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-hydroxy-6-oxo-1-(piperidin-1-ylmethyl)-2-pyridinyl]pyrazole-1-carbonyl]benzoic acid (PubChem CID 118960153) has the molecular formula C27H26ClN5O5S and a molecular weight of 568.06 g/mol. Its IUPAC name is 4-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-hydroxy-6-oxo-1-(piperidin-1-ylmethyl)-2-pyridinyl]pyrazole-1-carbonyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-hydroxy-6-oxo-1-(piperidin-1-ylmethyl)-2-pyridinyl]pyrazole-1-carbonyl]benzoic acid
• PubChem CID: 118960153
• Molecular Formula: C27H26ClN5O5S
• Molecular Weight: 568.06 g/mol
• Exact Mass: 567.13
• IUPAC Name: 4-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-hydroxy-6-oxo-1-(piperidin-1-ylmethyl)-2-pyridinyl]pyrazole-1-carbonyl]benzoic acid
• SMILES: O=C(O)c1ccc(C(=O)n2nc(-c3cc(O)cc(=O)n3CN3CCCCC3)cc2NCc2ccc(Cl)s2)cc1
• InChI: InChI=1S/C27H26ClN5O5S/c28-23-9-8-20(39-23)15-29-24-14-21(30-33(24)26(36)17-4-6-18(7-5-17)27(37)38)22-12-19(34)13-25(35)32(22)16-31-10-2-1-3-11-31/h4-9,12-14,29,34H,1-3,10-11,15-16H2,(H,37,38)
• InChIKey: MCNQMBYXHPDBDH-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 129.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.06
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-hydroxy-6-oxo-1-(piperidin-1-ylmethyl)-2-pyridinyl]pyrazole-1-carbonyl]benzoic acid (CID 118960153) is 4-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-hydroxy-6-oxo-1-(piperidin-1-ylmethyl)-2-pyridinyl]pyrazole-1-carbonyl]benzoic acid.

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

The canonical SMILES for 4-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-hydroxy-6-oxo-1-(piperidin-1-ylmethyl)-2-pyridinyl]pyrazole-1-carbonyl]benzoic acid is O=C(O)c1ccc(C(=O)n2nc(-c3cc(O)cc(=O)n3CN3CCCCC3)cc2NCc2ccc(Cl)s2)cc1.

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

The InChIKey is MCNQMBYXHPDBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O5S/c28-23-9-8-20(39-23)15-29-24-14-21(30-33(24)26(36)17-4-6-18(7-5-17)27(37)38)22-12-19(34)13-25(35)32(22)16-31-10-2-1-3-11-31/h4-9,12-14,29,34H,1-3,10-11,15-16H2,(H,37,38).

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

4-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-hydroxy-6-oxo-1-(piperidin-1-ylmethyl)-2-pyridinyl]pyrazole-1-carbonyl]benzoic acid has a molecular weight of 568.06 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 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-[4-hydroxy-6-oxo-1-(piperidin-1-ylmethyl)-2-pyridinyl]pyrazole-1-carbonyl]benzoic acid is sourced from PubChem (CID 118960153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).