N-butyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-phenylbenzamide

C33H38N4O2 — CID 3660360

About N-butyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-phenylbenzamide

N-butyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-phenylbenzamide (PubChem CID 3660360) has the molecular formula C33H38N4O2 and a molecular weight of 522.69 g/mol. Its IUPAC name is N-butyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-phenylbenzamide.

Molecular Properties

• Compound Name: N-butyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-phenylbenzamide
• PubChem CID: 3660360
• Molecular Formula: C33H38N4O2
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.30
• IUPAC Name: N-butyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-phenylbenzamide
• SMILES: CCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1)C(=O)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C33H38N4O2/c1-6-7-21-36(32(39)27-17-15-26(16-18-27)25-11-9-8-10-12-25)23-31(38)34-30-22-29(33(3,4)5)35-37(30)28-19-13-24(2)14-20-28/h8-20,22H,6-7,21,23H2,1-5H3,(H,34,38)
• InChIKey: MRXJZYHIIHINPL-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-phenylbenzamide?

The IUPAC name of N-butyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-phenylbenzamide (CID 3660360) is N-butyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-phenylbenzamide.

What is the SMILES notation for N-butyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-phenylbenzamide?

The canonical SMILES for N-butyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-phenylbenzamide is CCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1)C(=O)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of N-butyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-phenylbenzamide?

The InChIKey is MRXJZYHIIHINPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O2/c1-6-7-21-36(32(39)27-17-15-26(16-18-27)25-11-9-8-10-12-25)23-31(38)34-30-22-29(33(3,4)5)35-37(30)28-19-13-24(2)14-20-28/h8-20,22H,6-7,21,23H2,1-5H3,(H,34,38).

What are the key properties of N-butyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-phenylbenzamide?

N-butyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-phenylbenzamide has a molecular weight of 522.69 g/mol, XLogP of 7.03, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-phenylbenzamide is sourced from PubChem (CID 3660360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).