3-[1-(4-tert-butylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1H-pyridin-2-one

C24H23ClN4O2S — CID 137308196

About 3-[1-(4-tert-butylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1H-pyridin-2-one

3-[1-(4-tert-butylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1H-pyridin-2-one (PubChem CID 137308196) has the molecular formula C24H23ClN4O2S and a molecular weight of 466.99 g/mol. Its IUPAC name is 3-[1-(4-tert-butylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 3-[1-(4-tert-butylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1H-pyridin-2-one
• PubChem CID: 137308196
• Molecular Formula: C24H23ClN4O2S
• Molecular Weight: 466.99 g/mol
• Exact Mass: 466.12
• IUPAC Name: 3-[1-(4-tert-butylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1H-pyridin-2-one
• SMILES: CC(C)(C)c1ccc(C(=O)n2nc(-c3ccc[nH]c3=O)cc2NCc2ccc(Cl)s2)cc1
• InChI: InChI=1S/C24H23ClN4O2S/c1-24(2,3)16-8-6-15(7-9-16)23(31)29-21(27-14-17-10-11-20(25)32-17)13-19(28-29)18-5-4-12-26-22(18)30/h4-13,27H,14H2,1-3H3,(H,26,30)
• InChIKey: XCBAJROFGRMWFE-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 79.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.99
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-tert-butylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1H-pyridin-2-one?

The IUPAC name of 3-[1-(4-tert-butylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1H-pyridin-2-one (CID 137308196) is 3-[1-(4-tert-butylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1H-pyridin-2-one.

What is the SMILES notation for 3-[1-(4-tert-butylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1H-pyridin-2-one?

The canonical SMILES for 3-[1-(4-tert-butylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1H-pyridin-2-one is CC(C)(C)c1ccc(C(=O)n2nc(-c3ccc[nH]c3=O)cc2NCc2ccc(Cl)s2)cc1.

What is the InChIKey of 3-[1-(4-tert-butylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1H-pyridin-2-one?

The InChIKey is XCBAJROFGRMWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O2S/c1-24(2,3)16-8-6-15(7-9-16)23(31)29-21(27-14-17-10-11-20(25)32-17)13-19(28-29)18-5-4-12-26-22(18)30/h4-13,27H,14H2,1-3H3,(H,26,30).

What are the key properties of 3-[1-(4-tert-butylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1H-pyridin-2-one?

3-[1-(4-tert-butylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1H-pyridin-2-one has a molecular weight of 466.99 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(4-tert-butylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1H-pyridin-2-one is sourced from PubChem (CID 137308196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).