1-[(3-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]pyridin-2-one

C25H18Cl2N4O3S — CID 133081109

About 1-[(3-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]pyridin-2-one

1-[(3-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]pyridin-2-one (PubChem CID 133081109) has the molecular formula C25H18Cl2N4O3S and a molecular weight of 525.42 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]pyridin-2-one.

Molecular Properties

• Compound Name: 1-[(3-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]pyridin-2-one
• PubChem CID: 133081109
• Molecular Formula: C25H18Cl2N4O3S
• Molecular Weight: 525.42 g/mol
• Exact Mass: 524.05
• IUPAC Name: 1-[(3-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]pyridin-2-one
• SMILES: O=C(c1ccoc1)n1nc(-c2cccn(Cc3cccc(Cl)c3)c2=O)cc1NCc1ccc(Cl)s1
• InChI: InChI=1S/C25H18Cl2N4O3S/c26-18-4-1-3-16(11-18)14-30-9-2-5-20(25(30)33)21-12-23(28-13-19-6-7-22(27)35-19)31(29-21)24(32)17-8-10-34-15-17/h1-12,15,28H,13-14H2
• InChIKey: NIZVIAILNGBNSQ-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.42
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]pyridin-2-one (CID 133081109) is 1-[(3-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]pyridin-2-one.

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

The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]pyridin-2-one is O=C(c1ccoc1)n1nc(-c2cccn(Cc3cccc(Cl)c3)c2=O)cc1NCc1ccc(Cl)s1.

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

The InChIKey is NIZVIAILNGBNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N4O3S/c26-18-4-1-3-16(11-18)14-30-9-2-5-20(25(30)33)21-12-23(28-13-19-6-7-22(27)35-19)31(29-21)24(32)17-8-10-34-15-17/h1-12,15,28H,13-14H2.

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

1-[(3-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]pyridin-2-one has a molecular weight of 525.42 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]pyridin-2-one is sourced from PubChem (CID 133081109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).