4-chloro-N-[2-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]benzamide

C21H18Cl2N4O2 — CID 108750016

About 4-chloro-N-[2-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]benzamide

4-chloro-N-[2-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]benzamide (PubChem CID 108750016) has the molecular formula C21H18Cl2N4O2 and a molecular weight of 429.31 g/mol. Its IUPAC name is 4-chloro-N-[2-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[2-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]benzamide
• PubChem CID: 108750016
• Molecular Formula: C21H18Cl2N4O2
• Molecular Weight: 429.31 g/mol
• Exact Mass: 428.08
• IUPAC Name: 4-chloro-N-[2-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]benzamide
• SMILES: O=C(NCC(=O)N1CCc2[nH]nc(-c3cccc(Cl)c3)c2C1)c1ccc(Cl)cc1
• InChI: InChI=1S/C21H18Cl2N4O2/c22-15-6-4-13(5-7-15)21(29)24-11-19(28)27-9-8-18-17(12-27)20(26-25-18)14-2-1-3-16(23)10-14/h1-7,10H,8-9,11-12H2,(H,24,29)(H,25,26)
• InChIKey: LNKFVWWRNPTABH-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.31
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]benzamide?

The IUPAC name of 4-chloro-N-[2-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]benzamide (CID 108750016) is 4-chloro-N-[2-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]benzamide.

What is the SMILES notation for 4-chloro-N-[2-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]benzamide?

The canonical SMILES for 4-chloro-N-[2-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]benzamide is O=C(NCC(=O)N1CCc2[nH]nc(-c3cccc(Cl)c3)c2C1)c1ccc(Cl)cc1.

What is the InChIKey of 4-chloro-N-[2-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]benzamide?

The InChIKey is LNKFVWWRNPTABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O2/c22-15-6-4-13(5-7-15)21(29)24-11-19(28)27-9-8-18-17(12-27)20(26-25-18)14-2-1-3-16(23)10-14/h1-7,10H,8-9,11-12H2,(H,24,29)(H,25,26).

What are the key properties of 4-chloro-N-[2-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]benzamide?

4-chloro-N-[2-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]benzamide has a molecular weight of 429.31 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 108750016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).