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

C27H33FN4O3 — CID 93132010

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

N-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 93132010) has the molecular formula C27H33FN4O3 and a molecular weight of 480.58 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)acetamide.

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)acetamide
• PubChem CID: 93132010
• Molecular Formula: C27H33FN4O3
• Molecular Weight: 480.58 g/mol
• Exact Mass: 480.25
• IUPAC Name: N-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)acetamide
• SMILES: CC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccc(C)c(C)c2)C[C@H]1c1ccc(F)cc1
• InChI: InChI=1S/C27H33FN4O3/c1-19-4-5-23(16-20(19)2)25-17-26(22-6-8-24(28)9-7-22)32(29-25)27(34)18-31(21(3)33)11-10-30-12-14-35-15-13-30/h4-9,16,26H,10-15,17-18H2,1-3H3/t26-/m0/s1
• InChIKey: XFNPQFHUANRXTR-SANMLTNESA-N
• XLogP: 3.30
• TPSA: 65.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.58
LogP ≤ 5	3.30
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)acetamide?

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)acetamide (CID 93132010) is N-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)acetamide.

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)acetamide?

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)acetamide is CC(=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)acetamide?

The InChIKey is XFNPQFHUANRXTR-SANMLTNESA-N. The full InChI is InChI=1S/C27H33FN4O3/c1-19-4-5-23(16-20(19)2)25-17-26(22-6-8-24(28)9-7-22)32(29-25)27(34)18-31(21(3)33)11-10-30-12-14-35-15-13-30/h4-9,16,26H,10-15,17-18H2,1-3H3/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)acetamide?

N-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 480.58 g/mol, XLogP of 3.30, 7 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)acetamide is sourced from PubChem (CID 93132010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).