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

C18H17N3O4 — CID 3125610

IUPAC1-[3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2CC(c3ccc([N+](=O)[O-])cc3)=NN2C(C)=O)cc1
InChIInChI=1S/C18H17N3O4/c1-12(22)20-18(14-5-9-16(25-2)10-6-14)11-17(19-20)13-3-7-15(8-4-13)21(23)24/h3-10,18H,11H2,1-2H3
InChIKeyBXRBHWLCPJIONN-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.30
Rot. Bonds4

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

1-[3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 3125610) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID3125610
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name1-[3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2CC(c3ccc([N+](=O)[O-])cc3)=NN2C(C)=O)cc1
InChIInChI=1S/C18H17N3O4/c1-12(22)20-18(14-5-9-16(25-2)10-6-14)11-17(19-20)13-3-7-15(8-4-13)21(23)24/h3-10,18H,11H2,1-2H3
InChIKeyBXRBHWLCPJIONN-UHFFFAOYSA-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-[2-Acetyl-5-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]phenyl] sulfamate
CID 155524367
[4-[2-Acetyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate
CID 155568045
1-[2-[(4-Methoxyphenyl)methyl]-2-methyl-5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone
CID 3641147
1-[2-[(4-Methoxyphenyl)methyl]-2-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone
CID 4202652
3-(4-methoxyphenyl)-1-(3-nitrobenzoyl)-5-(3-nitrophenyl)-4,5-dihydro-1H-pyrazole
CID 2873609
1-[5-(4-Methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 2879720
6-(4-methoxyphenyl)-2-(3-nitrobenzyl)pyridazin-3(2H)-one
CID 4051071
ethyl (Z)-3-[5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]but-2-enoate
CID 5758590
[3-[2-Acetyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate
CID 155519026
[3-[2-Acetyl-5-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]phenyl] sulfamate
CID 155519240
5-(4-Methoxyphenyl)-3-(4-nitrophenyl)-4,5-dihydro-1H-pyrazole
CID 626766
1-[3-(4-Methoxyphenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 2885309

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 3125610) is 1-[3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2CC(c3ccc([N+](=O)[O-])cc3)=NN2C(C)=O)cc1.
What is the InChIKey of 1-[3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is BXRBHWLCPJIONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-12(22)20-18(14-5-9-16(25-2)10-6-14)11-17(19-20)13-3-7-15(8-4-13)21(23)24/h3-10,18H,11H2,1-2H3.
What are the key properties of 1-[3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[3-(4-methoxyphenyl)-5-(4-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-[3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 3125610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).