1-(3,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide

C25H24Cl2N4O3 — CID 3663891

About 1-(3,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide

1-(3,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide (PubChem CID 3663891) has the molecular formula C25H24Cl2N4O3 and a molecular weight of 499.40 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
• PubChem CID: 3663891
• Molecular Formula: C25H24Cl2N4O3
• Molecular Weight: 499.40 g/mol
• Exact Mass: 498.12
• IUPAC Name: 1-(3,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
• SMILES: COc1ccc(CCNC(=O)c2cc(-c3cccn3C)nn2-c2ccc(Cl)c(Cl)c2)cc1OC
• InChI: InChI=1S/C25H24Cl2N4O3/c1-30-12-4-5-21(30)20-15-22(31(29-20)17-7-8-18(26)19(27)14-17)25(32)28-11-10-16-6-9-23(33-2)24(13-16)34-3/h4-9,12-15H,10-11H2,1-3H3,(H,28,32)
• InChIKey: SIKWFVDOFJDWFC-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 70.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.40
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide?

The IUPAC name of 1-(3,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide (CID 3663891) is 1-(3,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide.

What is the SMILES notation for 1-(3,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide?

The canonical SMILES for 1-(3,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide is COc1ccc(CCNC(=O)c2cc(-c3cccn3C)nn2-c2ccc(Cl)c(Cl)c2)cc1OC.

What is the InChIKey of 1-(3,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide?

The InChIKey is SIKWFVDOFJDWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N4O3/c1-30-12-4-5-21(30)20-15-22(31(29-20)17-7-8-18(26)19(27)14-17)25(32)28-11-10-16-6-9-23(33-2)24(13-16)34-3/h4-9,12-15H,10-11H2,1-3H3,(H,28,32).

What are the key properties of 1-(3,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide?

1-(3,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide has a molecular weight of 499.40 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide is sourced from PubChem (CID 3663891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).