N-[2-[(3S)-3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide

C28H36ClN3O3 — CID 93131932

About N-[2-[(3S)-3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide

N-[2-[(3S)-3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide (PubChem CID 93131932) has the molecular formula C28H36ClN3O3 and a molecular weight of 498.07 g/mol. Its IUPAC name is N-[2-[(3S)-3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide
• PubChem CID: 93131932
• Molecular Formula: C28H36ClN3O3
• Molecular Weight: 498.07 g/mol
• Exact Mass: 497.24
• IUPAC Name: N-[2-[(3S)-3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide
• SMILES: COCCN(CC(=O)N1N=C(c2ccc(C)c(C)c2)C[C@H]1c1ccc(Cl)cc1)C(=O)CC(C)(C)C
• InChI: InChI=1S/C28H36ClN3O3/c1-19-7-8-22(15-20(19)2)24-16-25(21-9-11-23(29)12-10-21)32(30-24)27(34)18-31(13-14-35-6)26(33)17-28(3,4)5/h7-12,15,25H,13-14,16-18H2,1-6H3/t25-/m0/s1
• InChIKey: LIIUGUDVHIVAJO-VWLOTQADSA-N
• XLogP: 5.55
• TPSA: 62.21 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.07
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide?

The IUPAC name of N-[2-[(3S)-3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide (CID 93131932) is N-[2-[(3S)-3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide.

What is the SMILES notation for N-[2-[(3S)-3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide?

The canonical SMILES for N-[2-[(3S)-3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide is COCCN(CC(=O)N1N=C(c2ccc(C)c(C)c2)C[C@H]1c1ccc(Cl)cc1)C(=O)CC(C)(C)C.

What is the InChIKey of N-[2-[(3S)-3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide?

The InChIKey is LIIUGUDVHIVAJO-VWLOTQADSA-N. The full InChI is InChI=1S/C28H36ClN3O3/c1-19-7-8-22(15-20(19)2)24-16-25(21-9-11-23(29)12-10-21)32(30-24)27(34)18-31(13-14-35-6)26(33)17-28(3,4)5/h7-12,15,25H,13-14,16-18H2,1-6H3/t25-/m0/s1.

What are the key properties of N-[2-[(3S)-3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide?

N-[2-[(3S)-3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide has a molecular weight of 498.07 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S)-3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide is sourced from PubChem (CID 93131932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).