4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide

C27H31ClN4O3 — CID 55331652

About 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide

4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 55331652) has the molecular formula C27H31ClN4O3 and a molecular weight of 495.02 g/mol. Its IUPAC name is 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
• PubChem CID: 55331652
• Molecular Formula: C27H31ClN4O3
• Molecular Weight: 495.02 g/mol
• Exact Mass: 494.21
• IUPAC Name: 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
• SMILES: Cc1cccc(NC(=O)CN(CC2CCCO2)C(=O)c2ccc(-n3nc(C)c(Cl)c3C)cc2)c1C
• InChI: InChI=1S/C27H31ClN4O3/c1-17-7-5-9-24(18(17)2)29-25(33)16-31(15-23-8-6-14-35-23)27(34)21-10-12-22(13-11-21)32-20(4)26(28)19(3)30-32/h5,7,9-13,23H,6,8,14-16H2,1-4H3,(H,29,33)
• InChIKey: HKVAQIPDHZVNAJ-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.02
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide?

The IUPAC name of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide (CID 55331652) is 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide.

What is the SMILES notation for 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide?

The canonical SMILES for 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide is Cc1cccc(NC(=O)CN(CC2CCCO2)C(=O)c2ccc(-n3nc(C)c(Cl)c3C)cc2)c1C.

What is the InChIKey of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide?

The InChIKey is HKVAQIPDHZVNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O3/c1-17-7-5-9-24(18(17)2)29-25(33)16-31(15-23-8-6-14-35-23)27(34)21-10-12-22(13-11-21)32-20(4)26(28)19(3)30-32/h5,7,9-13,23H,6,8,14-16H2,1-4H3,(H,29,33).

What are the key properties of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide?

4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 495.02 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 55331652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).