N-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)propanamide

C28H35FN4O3 — CID 93132016

About N-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)propanamide

N-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)propanamide (PubChem CID 93132016) has the molecular formula C28H35FN4O3 and a molecular weight of 494.61 g/mol. Its IUPAC name is N-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)propanamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)propanamide
• PubChem CID: 93132016
• Molecular Formula: C28H35FN4O3
• Molecular Weight: 494.61 g/mol
• Exact Mass: 494.27
• IUPAC Name: N-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)propanamide
• SMILES: CCC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccc(C)c(C)c2)C[C@H]1c1ccc(F)cc1
• InChI: InChI=1S/C28H35FN4O3/c1-4-27(34)32(12-11-31-13-15-36-16-14-31)19-28(35)33-26(22-7-9-24(29)10-8-22)18-25(30-33)23-6-5-20(2)21(3)17-23/h5-10,17,26H,4,11-16,18-19H2,1-3H3/t26-/m0/s1
• InChIKey: DKPUHVQDXXSKRC-SANMLTNESA-N
• XLogP: 3.69
• TPSA: 65.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.61
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)propanamide (CID 93132016) is N-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)propanamide.

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

The canonical SMILES for N-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)propanamide is CCC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccc(C)c(C)c2)C[C@H]1c1ccc(F)cc1.

What is the InChIKey of N-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)propanamide?

The InChIKey is DKPUHVQDXXSKRC-SANMLTNESA-N. The full InChI is InChI=1S/C28H35FN4O3/c1-4-27(34)32(12-11-31-13-15-36-16-14-31)19-28(35)33-26(22-7-9-24(29)10-8-22)18-25(30-33)23-6-5-20(2)21(3)17-23/h5-10,17,26H,4,11-16,18-19H2,1-3H3/t26-/m0/s1.

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

N-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)propanamide has a molecular weight of 494.61 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)propanamide is sourced from PubChem (CID 93132016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).