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

C26H19Cl2N5O2S — CID 133081332

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

3-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-(pyridin-3-ylmethyl)pyridin-2-one (PubChem CID 133081332) has the molecular formula C26H19Cl2N5O2S and a molecular weight of 536.44 g/mol. Its IUPAC name is 3-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-(pyridin-3-ylmethyl)pyridin-2-one.

Molecular Properties

• Compound Name: 3-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-(pyridin-3-ylmethyl)pyridin-2-one
• PubChem CID: 133081332
• Molecular Formula: C26H19Cl2N5O2S
• Molecular Weight: 536.44 g/mol
• Exact Mass: 535.06
• IUPAC Name: 3-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-(pyridin-3-ylmethyl)pyridin-2-one
• SMILES: O=C(c1ccccc1Cl)n1nc(-c2cccn(Cc3cccnc3)c2=O)cc1NCc1ccc(Cl)s1
• InChI: InChI=1S/C26H19Cl2N5O2S/c27-21-8-2-1-6-19(21)26(35)33-24(30-15-18-9-10-23(28)36-18)13-22(31-33)20-7-4-12-32(25(20)34)16-17-5-3-11-29-14-17/h1-14,30H,15-16H2
• InChIKey: VDHHZCTYQRAQFW-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 81.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.44
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-(pyridin-3-ylmethyl)pyridin-2-one (CID 133081332) is 3-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-(pyridin-3-ylmethyl)pyridin-2-one.

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

The canonical SMILES for 3-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-(pyridin-3-ylmethyl)pyridin-2-one is O=C(c1ccccc1Cl)n1nc(-c2cccn(Cc3cccnc3)c2=O)cc1NCc1ccc(Cl)s1.

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

The InChIKey is VDHHZCTYQRAQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2N5O2S/c27-21-8-2-1-6-19(21)26(35)33-24(30-15-18-9-10-23(28)36-18)13-22(31-33)20-7-4-12-32(25(20)34)16-17-5-3-11-29-14-17/h1-14,30H,15-16H2.

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

3-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-(pyridin-3-ylmethyl)pyridin-2-one has a molecular weight of 536.44 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-(pyridin-3-ylmethyl)pyridin-2-one is sourced from PubChem (CID 133081332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).