2-chloro-N-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide

C29H29ClFN3O3 — CID 93131940

About 2-chloro-N-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide

2-chloro-N-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide (PubChem CID 93131940) has the molecular formula C29H29ClFN3O3 and a molecular weight of 522.02 g/mol. Its IUPAC name is 2-chloro-N-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
• PubChem CID: 93131940
• Molecular Formula: C29H29ClFN3O3
• Molecular Weight: 522.02 g/mol
• Exact Mass: 521.19
• IUPAC Name: 2-chloro-N-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
• SMILES: COCCN(CC(=O)N1N=C(c2ccc(C)c(C)c2)C[C@H]1c1ccc(F)cc1)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C29H29ClFN3O3/c1-19-8-9-22(16-20(19)2)26-17-27(21-10-12-23(31)13-11-21)34(32-26)28(35)18-33(14-15-37-3)29(36)24-6-4-5-7-25(24)30/h4-13,16,27H,14-15,17-18H2,1-3H3/t27-/m0/s1
• InChIKey: KHGGHLTXLSOYLM-MHZLTWQESA-N
• XLogP: 5.56
• TPSA: 62.21 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.02
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide (CID 93131940) is 2-chloro-N-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide.

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

The canonical SMILES for 2-chloro-N-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide is COCCN(CC(=O)N1N=C(c2ccc(C)c(C)c2)C[C@H]1c1ccc(F)cc1)C(=O)c1ccccc1Cl.

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

The InChIKey is KHGGHLTXLSOYLM-MHZLTWQESA-N. The full InChI is InChI=1S/C29H29ClFN3O3/c1-19-8-9-22(16-20(19)2)26-17-27(21-10-12-23(31)13-11-21)34(32-26)28(35)18-33(14-15-37-3)29(36)24-6-4-5-7-25(24)30/h4-13,16,27H,14-15,17-18H2,1-3H3/t27-/m0/s1.

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

2-chloro-N-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide has a molecular weight of 522.02 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 93131940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).