2-[benzyl-[(2-methoxyphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide

C30H31Cl2N5O3 — CID 3873930

About 2-[benzyl-[(2-methoxyphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide

2-[benzyl-[(2-methoxyphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide (PubChem CID 3873930) has the molecular formula C30H31Cl2N5O3 and a molecular weight of 580.52 g/mol. Its IUPAC name is 2-[benzyl-[(2-methoxyphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-[benzyl-[(2-methoxyphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide
• PubChem CID: 3873930
• Molecular Formula: C30H31Cl2N5O3
• Molecular Weight: 580.52 g/mol
• Exact Mass: 579.18
• IUPAC Name: 2-[benzyl-[(2-methoxyphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide
• SMILES: COc1ccccc1NC(=O)N(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)Cc1ccccc1
• InChI: InChI=1S/C30H31Cl2N5O3/c1-30(2,3)26-17-27(37(35-26)21-14-15-22(31)23(32)16-21)34-28(38)19-36(18-20-10-6-5-7-11-20)29(39)33-24-12-8-9-13-25(24)40-4/h5-17H,18-19H2,1-4H3,(H,33,39)(H,34,38)
• InChIKey: LQWGXLGLJDLCQH-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.52
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[(2-methoxyphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide?

The IUPAC name of 2-[benzyl-[(2-methoxyphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide (CID 3873930) is 2-[benzyl-[(2-methoxyphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide.

What is the SMILES notation for 2-[benzyl-[(2-methoxyphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide?

The canonical SMILES for 2-[benzyl-[(2-methoxyphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide is COc1ccccc1NC(=O)N(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)Cc1ccccc1.

What is the InChIKey of 2-[benzyl-[(2-methoxyphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide?

The InChIKey is LQWGXLGLJDLCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2N5O3/c1-30(2,3)26-17-27(37(35-26)21-14-15-22(31)23(32)16-21)34-28(38)19-36(18-20-10-6-5-7-11-20)29(39)33-24-12-8-9-13-25(24)40-4/h5-17H,18-19H2,1-4H3,(H,33,39)(H,34,38).

What are the key properties of 2-[benzyl-[(2-methoxyphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide?

2-[benzyl-[(2-methoxyphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide has a molecular weight of 580.52 g/mol, XLogP of 7.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[(2-methoxyphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide is sourced from PubChem (CID 3873930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).