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

C27H33ClN4O3 — CID 42731776

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

N-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methoxybenzamide (PubChem CID 42731776) has the molecular formula C27H33ClN4O3 and a molecular weight of 497.04 g/mol. Its IUPAC name is N-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methoxybenzamide
• PubChem CID: 42731776
• Molecular Formula: C27H33ClN4O3
• Molecular Weight: 497.04 g/mol
• Exact Mass: 496.22
• IUPAC Name: N-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methoxybenzamide
• SMILES: CCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)cc1)C(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C27H33ClN4O3/c1-6-7-16-31(26(34)19-8-14-22(35-5)15-9-19)18-25(33)29-24-17-23(27(2,3)4)30-32(24)21-12-10-20(28)11-13-21/h8-15,17H,6-7,16,18H2,1-5H3,(H,29,33)
• InChIKey: ZNHXLVLZPGPNSM-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.04
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methoxybenzamide (CID 42731776) is N-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methoxybenzamide.

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

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

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

The InChIKey is ZNHXLVLZPGPNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O3/c1-6-7-16-31(26(34)19-8-14-22(35-5)15-9-19)18-25(33)29-24-17-23(27(2,3)4)30-32(24)21-12-10-20(28)11-13-21/h8-15,17H,6-7,16,18H2,1-5H3,(H,29,33).

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

N-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methoxybenzamide has a molecular weight of 497.04 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methoxybenzamide is sourced from PubChem (CID 42731776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).