[4-chloro-2-[(3S)-3-(4-methoxyphenyl)-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]phenyl] acetate

C27H23ClN2O4 — CID 40955021

About [4-chloro-2-[(3S)-3-(4-methoxyphenyl)-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]phenyl] acetate

[4-chloro-2-[(3S)-3-(4-methoxyphenyl)-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]phenyl] acetate (PubChem CID 40955021) has the molecular formula C27H23ClN2O4 and a molecular weight of 474.94 g/mol. Its IUPAC name is [4-chloro-2-[(3S)-3-(4-methoxyphenyl)-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-chloro-2-[(3S)-3-(4-methoxyphenyl)-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]phenyl] acetate
• PubChem CID: 40955021
• Molecular Formula: C27H23ClN2O4
• Molecular Weight: 474.94 g/mol
• Exact Mass: 474.13
• IUPAC Name: [4-chloro-2-[(3S)-3-(4-methoxyphenyl)-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]phenyl] acetate
• SMILES: COc1ccc([C@@H]2CC(c3cc(Cl)ccc3OC(C)=O)=NN2C(=O)/C=C/c2ccccc2)cc1
• InChI: InChI=1S/C27H23ClN2O4/c1-18(31)34-26-14-11-21(28)16-23(26)24-17-25(20-9-12-22(33-2)13-10-20)30(29-24)27(32)15-8-19-6-4-3-5-7-19/h3-16,25H,17H2,1-2H3/b15-8+/t25-/m0/s1
• InChIKey: WBFMLUYAOHBMTB-HRDREGIBSA-N
• XLogP: 5.66
• TPSA: 68.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.94
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[(3S)-3-(4-methoxyphenyl)-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]phenyl] acetate?

The IUPAC name of [4-chloro-2-[(3S)-3-(4-methoxyphenyl)-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]phenyl] acetate (CID 40955021) is [4-chloro-2-[(3S)-3-(4-methoxyphenyl)-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]phenyl] acetate.

What is the SMILES notation for [4-chloro-2-[(3S)-3-(4-methoxyphenyl)-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]phenyl] acetate?

The canonical SMILES for [4-chloro-2-[(3S)-3-(4-methoxyphenyl)-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]phenyl] acetate is COc1ccc([C@@H]2CC(c3cc(Cl)ccc3OC(C)=O)=NN2C(=O)/C=C/c2ccccc2)cc1.

What is the InChIKey of [4-chloro-2-[(3S)-3-(4-methoxyphenyl)-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]phenyl] acetate?

The InChIKey is WBFMLUYAOHBMTB-HRDREGIBSA-N. The full InChI is InChI=1S/C27H23ClN2O4/c1-18(31)34-26-14-11-21(28)16-23(26)24-17-25(20-9-12-22(33-2)13-10-20)30(29-24)27(32)15-8-19-6-4-3-5-7-19/h3-16,25H,17H2,1-2H3/b15-8+/t25-/m0/s1.

What are the key properties of [4-chloro-2-[(3S)-3-(4-methoxyphenyl)-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]phenyl] acetate?

[4-chloro-2-[(3S)-3-(4-methoxyphenyl)-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]phenyl] acetate has a molecular weight of 474.94 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-2-[(3S)-3-(4-methoxyphenyl)-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]phenyl] acetate is sourced from PubChem (CID 40955021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).