2-chloro-N-methyl-N-[2-[(3R)-3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide

C25H25ClN4O2 — CID 93132225

About 2-chloro-N-methyl-N-[2-[(3R)-3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide

2-chloro-N-methyl-N-[2-[(3R)-3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide (PubChem CID 93132225) has the molecular formula C25H25ClN4O2 and a molecular weight of 448.95 g/mol. Its IUPAC name is 2-chloro-N-methyl-N-[2-[(3R)-3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-methyl-N-[2-[(3R)-3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
• PubChem CID: 93132225
• Molecular Formula: C25H25ClN4O2
• Molecular Weight: 448.95 g/mol
• Exact Mass: 448.17
• IUPAC Name: 2-chloro-N-methyl-N-[2-[(3R)-3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
• SMILES: Cc1ccc([C@H]2CC(c3cccn3C)=NN2C(=O)CN(C)C(=O)c2ccccc2Cl)cc1
• InChI: InChI=1S/C25H25ClN4O2/c1-17-10-12-18(13-11-17)23-15-21(22-9-6-14-28(22)2)27-30(23)24(31)16-29(3)25(32)19-7-4-5-8-20(19)26/h4-14,23H,15-16H2,1-3H3/t23-/m1/s1
• InChIKey: GGRGKDZLDZSFOV-HSZRJFAPSA-N
• XLogP: 4.44
• TPSA: 57.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.95
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-N-[2-[(3R)-3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide?

The IUPAC name of 2-chloro-N-methyl-N-[2-[(3R)-3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide (CID 93132225) is 2-chloro-N-methyl-N-[2-[(3R)-3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide.

What is the SMILES notation for 2-chloro-N-methyl-N-[2-[(3R)-3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide?

The canonical SMILES for 2-chloro-N-methyl-N-[2-[(3R)-3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide is Cc1ccc([C@H]2CC(c3cccn3C)=NN2C(=O)CN(C)C(=O)c2ccccc2Cl)cc1.

What is the InChIKey of 2-chloro-N-methyl-N-[2-[(3R)-3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide?

The InChIKey is GGRGKDZLDZSFOV-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H25ClN4O2/c1-17-10-12-18(13-11-17)23-15-21(22-9-6-14-28(22)2)27-30(23)24(31)16-29(3)25(32)19-7-4-5-8-20(19)26/h4-14,23H,15-16H2,1-3H3/t23-/m1/s1.

What are the key properties of 2-chloro-N-methyl-N-[2-[(3R)-3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide?

2-chloro-N-methyl-N-[2-[(3R)-3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide has a molecular weight of 448.95 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-methyl-N-[2-[(3R)-3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 93132225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).