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

C19H19N3O5 — CID 71462140

IUPAC1-[5-(3,4-dimethoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3ccc([N+](=O)[O-])cc3)C2)cc1OC
InChIInChI=1S/C19H19N3O5/c1-12(23)21-17(13-4-7-15(8-5-13)22(24)25)11-16(20-21)14-6-9-18(26-2)19(10-14)27-3/h4-10,17H,11H2,1-3H3
InChIKeyIPRKTHQAPXAQJU-UHFFFAOYSA-N
MW369.38 g/mol
LogP3.31
Rot. Bonds5

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

1-[5-(3,4-dimethoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 71462140) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is 1-[5-(3,4-dimethoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(3,4-dimethoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID71462140
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name1-[5-(3,4-dimethoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3ccc([N+](=O)[O-])cc3)C2)cc1OC
InChIInChI=1S/C19H19N3O5/c1-12(23)21-17(13-4-7-15(8-5-13)22(24)25)11-16(20-21)14-6-9-18(26-2)19(10-14)27-3/h4-10,17H,11H2,1-3H3
InChIKeyIPRKTHQAPXAQJU-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-[5-(3,4-dimethoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[5-(3,4-dimethoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 71462140) is 1-[5-(3,4-dimethoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(3,4-dimethoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[5-(3,4-dimethoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2=NN(C(C)=O)C(c3ccc([N+](=O)[O-])cc3)C2)cc1OC.
What is the InChIKey of 1-[5-(3,4-dimethoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is IPRKTHQAPXAQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-12(23)21-17(13-4-7-15(8-5-13)22(24)25)11-16(20-21)14-6-9-18(26-2)19(10-14)27-3/h4-10,17H,11H2,1-3H3.
What are the key properties of 1-[5-(3,4-dimethoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[5-(3,4-dimethoxyphenyl)-3-(4-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-[5-(3,4-dimethoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 71462140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).