N-[4-[(cyclopropylmethylamino)-[3-[2-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]methyl]phenyl]acetamide

C33H36N4O2 — CID 158093096

About N-[4-[(cyclopropylmethylamino)-[3-[2-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]methyl]phenyl]acetamide

N-[4-[(cyclopropylmethylamino)-[3-[2-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]methyl]phenyl]acetamide (PubChem CID 158093096) has the molecular formula C33H36N4O2 and a molecular weight of 520.68 g/mol. Its IUPAC name is N-[4-[(cyclopropylmethylamino)-[3-[2-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(cyclopropylmethylamino)-[3-[2-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]methyl]phenyl]acetamide
• PubChem CID: 158093096
• Molecular Formula: C33H36N4O2
• Molecular Weight: 520.68 g/mol
• Exact Mass: 520.28
• IUPAC Name: N-[4-[(cyclopropylmethylamino)-[3-[2-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]methyl]phenyl]acetamide
• SMILES: CCc1cccc(-n2nc(C)cc2C(=O)Cc2cccc(C(NCC3CC3)c3ccc(NC(C)=O)cc3)c2)c1
• InChI: InChI=1S/C33H36N4O2/c1-4-24-7-6-10-30(19-24)37-31(17-22(2)36-37)32(39)20-26-8-5-9-28(18-26)33(34-21-25-11-12-25)27-13-15-29(16-14-27)35-23(3)38/h5-10,13-19,25,33-34H,4,11-12,20-21H2,1-3H3,(H,35,38)
• InChIKey: ACROCGHTWGNWBB-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.68
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[(cyclopropylmethylamino)-[3-[2-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]methyl]phenyl]acetamide?

The IUPAC name of N-[4-[(cyclopropylmethylamino)-[3-[2-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]methyl]phenyl]acetamide (CID 158093096) is N-[4-[(cyclopropylmethylamino)-[3-[2-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]methyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[(cyclopropylmethylamino)-[3-[2-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]methyl]phenyl]acetamide?

The canonical SMILES for N-[4-[(cyclopropylmethylamino)-[3-[2-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]methyl]phenyl]acetamide is CCc1cccc(-n2nc(C)cc2C(=O)Cc2cccc(C(NCC3CC3)c3ccc(NC(C)=O)cc3)c2)c1.

What is the InChIKey of N-[4-[(cyclopropylmethylamino)-[3-[2-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]methyl]phenyl]acetamide?

The InChIKey is ACROCGHTWGNWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O2/c1-4-24-7-6-10-30(19-24)37-31(17-22(2)36-37)32(39)20-26-8-5-9-28(18-26)33(34-21-25-11-12-25)27-13-15-29(16-14-27)35-23(3)38/h5-10,13-19,25,33-34H,4,11-12,20-21H2,1-3H3,(H,35,38).

What are the key properties of N-[4-[(cyclopropylmethylamino)-[3-[2-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]methyl]phenyl]acetamide?

N-[4-[(cyclopropylmethylamino)-[3-[2-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]methyl]phenyl]acetamide has a molecular weight of 520.68 g/mol, XLogP of 6.22, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(cyclopropylmethylamino)-[3-[2-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]methyl]phenyl]acetamide is sourced from PubChem (CID 158093096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).