2-[4-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide

C27H33N5O3 — CID 34921074

About 2-[4-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide

2-[4-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide (PubChem CID 34921074) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is 2-[4-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide.

Molecular Properties

• Compound Name: 2-[4-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide
• PubChem CID: 34921074
• Molecular Formula: C27H33N5O3
• Molecular Weight: 475.59 g/mol
• Exact Mass: 475.26
• IUPAC Name: 2-[4-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide
• SMILES: C=CCNC(=O)CN1CCN(CC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccc(OC)cc2)CC1
• InChI: InChI=1S/C27H33N5O3/c1-3-13-28-26(33)19-30-14-16-31(17-15-30)20-27(34)32-25(22-9-11-23(35-2)12-10-22)18-24(29-32)21-7-5-4-6-8-21/h3-12,25H,1,13-20H2,2H3,(H,28,33)/t25-/m0/s1
• InChIKey: MQQORMGWUHDIIU-VWLOTQADSA-N
• XLogP: 2.29
• TPSA: 77.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.59
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide?

The IUPAC name of 2-[4-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide (CID 34921074) is 2-[4-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide.

What is the SMILES notation for 2-[4-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide?

The canonical SMILES for 2-[4-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide is C=CCNC(=O)CN1CCN(CC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccc(OC)cc2)CC1.

What is the InChIKey of 2-[4-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide?

The InChIKey is MQQORMGWUHDIIU-VWLOTQADSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-3-13-28-26(33)19-30-14-16-31(17-15-30)20-27(34)32-25(22-9-11-23(35-2)12-10-22)18-24(29-32)21-7-5-4-6-8-21/h3-12,25H,1,13-20H2,2H3,(H,28,33)/t25-/m0/s1.

What are the key properties of 2-[4-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide?

2-[4-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide has a molecular weight of 475.59 g/mol, XLogP of 2.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 34921074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).