1-[(3S)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone

C18H17N3O4 — CID 7088903

IUPAC1-[(3S)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(C)=O)[C@H](c3cccc([N+](=O)[O-])c3)C2)cc1
InChIInChI=1S/C18H17N3O4/c1-12(22)20-18(14-4-3-5-15(10-14)21(23)24)11-17(19-20)13-6-8-16(25-2)9-7-13/h3-10,18H,11H2,1-2H3/t18-/m0/s1
InChIKeyZGUBOFMMCXPEAE-SFHVURJKSA-N
MW339.35 g/mol
LogP3.30
Rot. Bonds4

About 1-[(3S)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone

1-[(3S)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 7088903) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 1-[(3S)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID7088903
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name1-[(3S)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(C)=O)[C@H](c3cccc([N+](=O)[O-])c3)C2)cc1
InChIInChI=1S/C18H17N3O4/c1-12(22)20-18(14-4-3-5-15(10-14)21(23)24)11-17(19-20)13-6-8-16(25-2)9-7-13/h3-10,18H,11H2,1-2H3/t18-/m0/s1
InChIKeyZGUBOFMMCXPEAE-SFHVURJKSA-N
XLogP3.30
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(3R)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6958829
1-[(3S)-5-(4-methoxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97072186
1-[(3S)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97092953
1-[(3R)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97092954
(3R)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazole
CID 7431710
1-[(3R)-5-(3-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 96543189
[(3R)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone
CID 40653516
1-[(3S)-5-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 704630
1-[(3R)-5-(5-methylfuran-2-yl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 973161
1-[(3S)-3-(3-bromophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 100766450
[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-(4-nitrophenyl)methanone
CID 4073138
(3R)-5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazole
CID 1121415

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[(3S)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 7088903) is 1-[(3S)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3S)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[(3S)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2=NN(C(C)=O)[C@H](c3cccc([N+](=O)[O-])c3)C2)cc1.
What is the InChIKey of 1-[(3S)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is ZGUBOFMMCXPEAE-SFHVURJKSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-12(22)20-18(14-4-3-5-15(10-14)21(23)24)11-17(19-20)13-6-8-16(25-2)9-7-13/h3-10,18H,11H2,1-2H3/t18-/m0/s1.
What are the key properties of 1-[(3S)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[(3S)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 339.35 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 7088903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).