2-chloro-N-[2-[(3S)-5-(3-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide

C32H35ClN4O4 — CID 98405424

About 2-chloro-N-[2-[(3S)-5-(3-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide

2-chloro-N-[2-[(3S)-5-(3-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 98405424) has the molecular formula C32H35ClN4O4 and a molecular weight of 575.11 g/mol. Its IUPAC name is 2-chloro-N-[2-[(3S)-5-(3-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-[(3S)-5-(3-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 98405424
• Molecular Formula: C32H35ClN4O4
• Molecular Weight: 575.11 g/mol
• Exact Mass: 574.23
• IUPAC Name: 2-chloro-N-[2-[(3S)-5-(3-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: COc1cccc(C2=NN(C(=O)CN(CCN3CCOCC3)C(=O)c3ccccc3Cl)[C@H](c3ccc(C)cc3)C2)c1
• InChI: InChI=1S/C32H35ClN4O4/c1-23-10-12-24(13-11-23)30-21-29(25-6-5-7-26(20-25)40-2)34-37(30)31(38)22-36(15-14-35-16-18-41-19-17-35)32(39)27-8-3-4-9-28(27)33/h3-13,20,30H,14-19,21-22H2,1-2H3/t30-/m0/s1
• InChIKey: CDRJCSVJHYRJKU-PMERELPUSA-N
• XLogP: 4.81
• TPSA: 74.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.11
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[(3S)-5-(3-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide?

The IUPAC name of 2-chloro-N-[2-[(3S)-5-(3-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide (CID 98405424) is 2-chloro-N-[2-[(3S)-5-(3-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide.

What is the SMILES notation for 2-chloro-N-[2-[(3S)-5-(3-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide?

The canonical SMILES for 2-chloro-N-[2-[(3S)-5-(3-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide is COc1cccc(C2=NN(C(=O)CN(CCN3CCOCC3)C(=O)c3ccccc3Cl)[C@H](c3ccc(C)cc3)C2)c1.

What is the InChIKey of 2-chloro-N-[2-[(3S)-5-(3-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide?

The InChIKey is CDRJCSVJHYRJKU-PMERELPUSA-N. The full InChI is InChI=1S/C32H35ClN4O4/c1-23-10-12-24(13-11-23)30-21-29(25-6-5-7-26(20-25)40-2)34-37(30)31(38)22-36(15-14-35-16-18-41-19-17-35)32(39)27-8-3-4-9-28(27)33/h3-13,20,30H,14-19,21-22H2,1-2H3/t30-/m0/s1.

What are the key properties of 2-chloro-N-[2-[(3S)-5-(3-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide?

2-chloro-N-[2-[(3S)-5-(3-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 575.11 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-[(3S)-5-(3-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 98405424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).