3-(2-chlorophenyl)-1-(3-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpyrazole-5-carboxamide

C27H25Cl2N3O3 — CID 3506575

About 3-(2-chlorophenyl)-1-(3-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpyrazole-5-carboxamide

3-(2-chlorophenyl)-1-(3-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpyrazole-5-carboxamide (PubChem CID 3506575) has the molecular formula C27H25Cl2N3O3 and a molecular weight of 510.42 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-(3-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-(2-chlorophenyl)-1-(3-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpyrazole-5-carboxamide
• PubChem CID: 3506575
• Molecular Formula: C27H25Cl2N3O3
• Molecular Weight: 510.42 g/mol
• Exact Mass: 509.13
• IUPAC Name: 3-(2-chlorophenyl)-1-(3-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpyrazole-5-carboxamide
• SMILES: COc1ccc(CCN(C)C(=O)c2cc(-c3ccccc3Cl)nn2-c2cccc(Cl)c2)cc1OC
• InChI: InChI=1S/C27H25Cl2N3O3/c1-31(14-13-18-11-12-25(34-2)26(15-18)35-3)27(33)24-17-23(21-9-4-5-10-22(21)29)30-32(24)20-8-6-7-19(28)16-20/h4-12,15-17H,13-14H2,1-3H3
• InChIKey: GHRMSSPWQQUISX-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.42
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-(3-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpyrazole-5-carboxamide?

The IUPAC name of 3-(2-chlorophenyl)-1-(3-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpyrazole-5-carboxamide (CID 3506575) is 3-(2-chlorophenyl)-1-(3-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpyrazole-5-carboxamide.

What is the SMILES notation for 3-(2-chlorophenyl)-1-(3-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpyrazole-5-carboxamide?

The canonical SMILES for 3-(2-chlorophenyl)-1-(3-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpyrazole-5-carboxamide is COc1ccc(CCN(C)C(=O)c2cc(-c3ccccc3Cl)nn2-c2cccc(Cl)c2)cc1OC.

What is the InChIKey of 3-(2-chlorophenyl)-1-(3-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpyrazole-5-carboxamide?

The InChIKey is GHRMSSPWQQUISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2N3O3/c1-31(14-13-18-11-12-25(34-2)26(15-18)35-3)27(33)24-17-23(21-9-4-5-10-22(21)29)30-32(24)20-8-6-7-19(28)16-20/h4-12,15-17H,13-14H2,1-3H3.

What are the key properties of 3-(2-chlorophenyl)-1-(3-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpyrazole-5-carboxamide?

3-(2-chlorophenyl)-1-(3-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpyrazole-5-carboxamide has a molecular weight of 510.42 g/mol, XLogP of 6.18, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chlorophenyl)-1-(3-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpyrazole-5-carboxamide is sourced from PubChem (CID 3506575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).