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

C18H17N3O4 — CID 97092953

IUPAC1-[(3S)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccccc1C1=NN(C(C)=O)[C@H](c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C18H17N3O4/c1-12(22)20-17(13-6-5-7-14(10-13)21(23)24)11-16(19-20)15-8-3-4-9-18(15)25-2/h3-10,17H,11H2,1-2H3/t17-/m0/s1
InChIKeyQASKXCYZRKTJNH-KRWDZBQOSA-N
MW339.35 g/mol
LogP3.30
Rot. Bonds4

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

1-[(3S)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 97092953) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 1-[(3S)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID97092953
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name1-[(3S)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccccc1C1=NN(C(C)=O)[C@H](c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C18H17N3O4/c1-12(22)20-17(13-6-5-7-14(10-13)21(23)24)11-16(19-20)15-8-3-4-9-18(15)25-2/h3-10,17H,11H2,1-2H3/t17-/m0/s1
InChIKeyQASKXCYZRKTJNH-KRWDZBQOSA-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

1-[(3R)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97092954
1-[(3S)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7088903
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
1-[5-(2-methoxyphenyl)-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 102563944
1-[(3S)-5-(2,4-dimethylfuran-3-yl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 40819680
1-[(3R)-5-(3-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 96543189
[2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate
CID 3429942
4-[(3R)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6958829
1-[5-naphthalen-1-yl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 53317054
4-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6969474

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[(3S)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 97092953) is 1-[(3S)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3S)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[(3S)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccccc1C1=NN(C(C)=O)[C@H](c2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of 1-[(3S)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is QASKXCYZRKTJNH-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-12(22)20-17(13-6-5-7-14(10-13)21(23)24)11-16(19-20)15-8-3-4-9-18(15)25-2/h3-10,17H,11H2,1-2H3/t17-/m0/s1.
What are the key properties of 1-[(3S)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[(3S)-5-(2-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-(2-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 97092953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).