ethyl (Z)-3-[(3S)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]but-2-enoate

C22H23N3O5 — CID 1110170

About ethyl (Z)-3-[(3S)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]but-2-enoate

ethyl (Z)-3-[(3S)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]but-2-enoate (PubChem CID 1110170) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is ethyl (Z)-3-[(3S)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]but-2-enoate.

Molecular Properties

• Compound Name: ethyl (Z)-3-[(3S)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]but-2-enoate
• PubChem CID: 1110170
• Molecular Formula: C22H23N3O5
• Molecular Weight: 409.44 g/mol
• Exact Mass: 409.16
• IUPAC Name: ethyl (Z)-3-[(3S)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]but-2-enoate
• SMILES: CCOC(=O)/C=C(/C)N1N=C(c2ccc(OC)cc2)C[C@H]1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C22H23N3O5/c1-4-30-22(26)13-15(2)24-21(17-5-9-18(10-6-17)25(27)28)14-20(23-24)16-7-11-19(29-3)12-8-16/h5-13,21H,4,14H2,1-3H3/b15-13-/t21-/m0/s1
• InChIKey: RKEBQHPVFCVVNU-ROOORRATSA-N
• XLogP: 4.22
• TPSA: 94.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.44
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[(3S)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]but-2-enoate?

The IUPAC name of ethyl (Z)-3-[(3S)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]but-2-enoate (CID 1110170) is ethyl (Z)-3-[(3S)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]but-2-enoate.

What is the SMILES notation for ethyl (Z)-3-[(3S)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]but-2-enoate?

The canonical SMILES for ethyl (Z)-3-[(3S)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]but-2-enoate is CCOC(=O)/C=C(/C)N1N=C(c2ccc(OC)cc2)C[C@H]1c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of ethyl (Z)-3-[(3S)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]but-2-enoate?

The InChIKey is RKEBQHPVFCVVNU-ROOORRATSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-4-30-22(26)13-15(2)24-21(17-5-9-18(10-6-17)25(27)28)14-20(23-24)16-7-11-19(29-3)12-8-16/h5-13,21H,4,14H2,1-3H3/b15-13-/t21-/m0/s1.

What are the key properties of ethyl (Z)-3-[(3S)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]but-2-enoate?

ethyl (Z)-3-[(3S)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]but-2-enoate has a molecular weight of 409.44 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (Z)-3-[(3S)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]but-2-enoate is sourced from PubChem (CID 1110170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).