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

C19H21N3O3 — CID 71458610

IUPAC1-[3-(4-aminophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3ccc(N)cc3)C2)cc1OC
InChIInChI=1S/C19H21N3O3/c1-12(23)22-17(13-4-7-15(20)8-5-13)11-16(21-22)14-6-9-18(24-2)19(10-14)25-3/h4-10,17H,11,20H2,1-3H3
InChIKeyHFLLGMZSIRKBJZ-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.98
Rot. Bonds4

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

1-[3-(4-aminophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 71458610) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-[3-(4-aminophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-(4-aminophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID71458610
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name1-[3-(4-aminophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3ccc(N)cc3)C2)cc1OC
InChIInChI=1S/C19H21N3O3/c1-12(23)22-17(13-4-7-15(20)8-5-13)11-16(21-22)14-6-9-18(24-2)19(10-14)25-3/h4-10,17H,11,20H2,1-3H3
InChIKeyHFLLGMZSIRKBJZ-UHFFFAOYSA-N
XLogP2.98
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-aminophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[3-(4-aminophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 71458610) is 1-[3-(4-aminophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[3-(4-aminophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[3-(4-aminophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2=NN(C(C)=O)C(c3ccc(N)cc3)C2)cc1OC.
What is the InChIKey of 1-[3-(4-aminophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is HFLLGMZSIRKBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-12(23)22-17(13-4-7-15(20)8-5-13)11-16(21-22)14-6-9-18(24-2)19(10-14)25-3/h4-10,17H,11,20H2,1-3H3.
What are the key properties of 1-[3-(4-aminophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[3-(4-aminophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 339.40 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-aminophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 71458610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).