3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(4-methyloxane-4-carbonyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one

C25H25ClN4O4S — CID 133081235

About 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(4-methyloxane-4-carbonyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one

3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(4-methyloxane-4-carbonyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one (PubChem CID 133081235) has the molecular formula C25H25ClN4O4S and a molecular weight of 513.02 g/mol. Its IUPAC name is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(4-methyloxane-4-carbonyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one.

Molecular Properties

• Compound Name: 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(4-methyloxane-4-carbonyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one
• PubChem CID: 133081235
• Molecular Formula: C25H25ClN4O4S
• Molecular Weight: 513.02 g/mol
• Exact Mass: 512.13
• IUPAC Name: 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(4-methyloxane-4-carbonyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one
• SMILES: CC1(C(=O)n2nc(-c3cccn(Cc4ccco4)c3=O)cc2NCc2ccc(Cl)s2)CCOCC1
• InChI: InChI=1S/C25H25ClN4O4S/c1-25(8-12-33-13-9-25)24(32)30-22(27-15-18-6-7-21(26)35-18)14-20(28-30)19-5-2-10-29(23(19)31)16-17-4-3-11-34-17/h2-7,10-11,14,27H,8-9,12-13,15-16H2,1H3
• InChIKey: JMWNUAVGUZWBNE-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.02
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(4-methyloxane-4-carbonyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one (CID 133081235) is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(4-methyloxane-4-carbonyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one.

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

The canonical SMILES for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(4-methyloxane-4-carbonyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one is CC1(C(=O)n2nc(-c3cccn(Cc4ccco4)c3=O)cc2NCc2ccc(Cl)s2)CCOCC1.

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

The InChIKey is JMWNUAVGUZWBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O4S/c1-25(8-12-33-13-9-25)24(32)30-22(27-15-18-6-7-21(26)35-18)14-20(28-30)19-5-2-10-29(23(19)31)16-17-4-3-11-34-17/h2-7,10-11,14,27H,8-9,12-13,15-16H2,1H3.

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

3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(4-methyloxane-4-carbonyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one has a molecular weight of 513.02 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(4-methyloxane-4-carbonyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one is sourced from PubChem (CID 133081235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).