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

C19H19FN2O3 — CID 2915695

IUPAC1-[5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3ccc(F)cc3)C2)cc1OC
InChIInChI=1S/C19H19FN2O3/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,11H2,1-3H3
InChIKeyMBNSKEQYNSHMDI-UHFFFAOYSA-N
MW342.37 g/mol
LogP3.54
Rot. Bonds4

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

1-[5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 2915695) has the molecular formula C19H19FN2O3 and a molecular weight of 342.37 g/mol. Its IUPAC name is 1-[5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID2915695
Molecular FormulaC19H19FN2O3
Molecular Weight342.37 g/mol
Exact Mass342.14
IUPAC Name1-[5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3ccc(F)cc3)C2)cc1OC
InChIInChI=1S/C19H19FN2O3/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,11H2,1-3H3
InChIKeyMBNSKEQYNSHMDI-UHFFFAOYSA-N
XLogP3.54
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 2915695) is 1-[5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2=NN(C(C)=O)C(c3ccc(F)cc3)C2)cc1OC.
What is the InChIKey of 1-[5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is MBNSKEQYNSHMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O3/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,11H2,1-3H3.
What are the key properties of 1-[5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 342.37 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 2915695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).