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

C19H19N3O5 — CID 53319645

IUPAC1-[3-(3,4-dimethoxyphenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2CC(c3cccc([N+](=O)[O-])c3)=NN2C(C)=O)cc1OC
InChIInChI=1S/C19H19N3O5/c1-12(23)21-17(14-7-8-18(26-2)19(10-14)27-3)11-16(20-21)13-5-4-6-15(9-13)22(24)25/h4-10,17H,11H2,1-3H3
InChIKeyUJVLQQWWNYLJBF-UHFFFAOYSA-N
MW369.38 g/mol
LogP3.31
Rot. Bonds5

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

1-[3-(3,4-dimethoxyphenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 53319645) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is 1-[3-(3,4-dimethoxyphenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-(3,4-dimethoxyphenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID53319645
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name1-[3-(3,4-dimethoxyphenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2CC(c3cccc([N+](=O)[O-])c3)=NN2C(C)=O)cc1OC
InChIInChI=1S/C19H19N3O5/c1-12(23)21-17(14-7-8-18(26-2)19(10-14)27-3)11-16(20-21)13-5-4-6-15(9-13)22(24)25/h4-10,17H,11H2,1-3H3
InChIKeyUJVLQQWWNYLJBF-UHFFFAOYSA-N
XLogP3.31
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dimethoxyphenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[3-(3,4-dimethoxyphenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 53319645) is 1-[3-(3,4-dimethoxyphenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[3-(3,4-dimethoxyphenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[3-(3,4-dimethoxyphenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2CC(c3cccc([N+](=O)[O-])c3)=NN2C(C)=O)cc1OC.
What is the InChIKey of 1-[3-(3,4-dimethoxyphenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is UJVLQQWWNYLJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-12(23)21-17(14-7-8-18(26-2)19(10-14)27-3)11-16(20-21)13-5-4-6-15(9-13)22(24)25/h4-10,17H,11H2,1-3H3.
What are the key properties of 1-[3-(3,4-dimethoxyphenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[3-(3,4-dimethoxyphenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 369.38 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethoxyphenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 53319645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).