3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(4-morpholin-4-ylbenzoyl)pyrazol-1-yl]-1-(pyridin-2-ylmethyl)pyridin-2-one

C30H27ClN6O3S — CID 172852338

About 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(4-morpholin-4-ylbenzoyl)pyrazol-1-yl]-1-(pyridin-2-ylmethyl)pyridin-2-one

3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(4-morpholin-4-ylbenzoyl)pyrazol-1-yl]-1-(pyridin-2-ylmethyl)pyridin-2-one (PubChem CID 172852338) has the molecular formula C30H27ClN6O3S and a molecular weight of 587.11 g/mol. Its IUPAC name is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(4-morpholin-4-ylbenzoyl)pyrazol-1-yl]-1-(pyridin-2-ylmethyl)pyridin-2-one.

Molecular Properties

• Compound Name: 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(4-morpholin-4-ylbenzoyl)pyrazol-1-yl]-1-(pyridin-2-ylmethyl)pyridin-2-one
• PubChem CID: 172852338
• Molecular Formula: C30H27ClN6O3S
• Molecular Weight: 587.11 g/mol
• Exact Mass: 586.16
• IUPAC Name: 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(4-morpholin-4-ylbenzoyl)pyrazol-1-yl]-1-(pyridin-2-ylmethyl)pyridin-2-one
• SMILES: O=C(c1ccc(N2CCOCC2)cc1)c1cc(NCc2ccc(Cl)s2)n(-c2cccn(Cc3ccccn3)c2=O)n1
• InChI: InChI=1S/C30H27ClN6O3S/c31-27-11-10-24(41-27)19-33-28-18-25(29(38)21-6-8-23(9-7-21)35-14-16-40-17-15-35)34-37(28)26-5-3-13-36(30(26)39)20-22-4-1-2-12-32-22/h1-13,18,33H,14-17,19-20H2
• InChIKey: YFTSQXJOGHTLIJ-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.11
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(4-morpholin-4-ylbenzoyl)pyrazol-1-yl]-1-(pyridin-2-ylmethyl)pyridin-2-one?

The IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(4-morpholin-4-ylbenzoyl)pyrazol-1-yl]-1-(pyridin-2-ylmethyl)pyridin-2-one (CID 172852338) is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(4-morpholin-4-ylbenzoyl)pyrazol-1-yl]-1-(pyridin-2-ylmethyl)pyridin-2-one.

What is the SMILES notation for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(4-morpholin-4-ylbenzoyl)pyrazol-1-yl]-1-(pyridin-2-ylmethyl)pyridin-2-one?

The canonical SMILES for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(4-morpholin-4-ylbenzoyl)pyrazol-1-yl]-1-(pyridin-2-ylmethyl)pyridin-2-one is O=C(c1ccc(N2CCOCC2)cc1)c1cc(NCc2ccc(Cl)s2)n(-c2cccn(Cc3ccccn3)c2=O)n1.

What is the InChIKey of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(4-morpholin-4-ylbenzoyl)pyrazol-1-yl]-1-(pyridin-2-ylmethyl)pyridin-2-one?

The InChIKey is YFTSQXJOGHTLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN6O3S/c31-27-11-10-24(41-27)19-33-28-18-25(29(38)21-6-8-23(9-7-21)35-14-16-40-17-15-35)34-37(28)26-5-3-13-36(30(26)39)20-22-4-1-2-12-32-22/h1-13,18,33H,14-17,19-20H2.

What are the key properties of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(4-morpholin-4-ylbenzoyl)pyrazol-1-yl]-1-(pyridin-2-ylmethyl)pyridin-2-one?

3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(4-morpholin-4-ylbenzoyl)pyrazol-1-yl]-1-(pyridin-2-ylmethyl)pyridin-2-one has a molecular weight of 587.11 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(4-morpholin-4-ylbenzoyl)pyrazol-1-yl]-1-(pyridin-2-ylmethyl)pyridin-2-one is sourced from PubChem (CID 172852338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).