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

C20H22N2O4 — CID 7172784

IUPAC1-[(3R)-3-(3,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1cccc(C2=NN(C(C)=O)[C@@H](c3ccc(OC)c(OC)c3)C2)c1
InChIInChI=1S/C20H22N2O4/c1-13(23)22-18(15-8-9-19(25-3)20(11-15)26-4)12-17(21-22)14-6-5-7-16(10-14)24-2/h5-11,18H,12H2,1-4H3/t18-/m1/s1
InChIKeyQUENZWLVBFMUTB-GOSISDBHSA-N
MW354.41 g/mol
LogP3.41
Rot. Bonds5

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

1-[(3R)-3-(3,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 7172784) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-[(3R)-3-(3,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-(3,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID7172784
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name1-[(3R)-3-(3,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1cccc(C2=NN(C(C)=O)[C@@H](c3ccc(OC)c(OC)c3)C2)c1
InChIInChI=1S/C20H22N2O4/c1-13(23)22-18(15-8-9-19(25-3)20(11-15)26-4)12-17(21-22)14-6-5-7-16(10-14)24-2/h5-11,18H,12H2,1-4H3/t18-/m1/s1
InChIKeyQUENZWLVBFMUTB-GOSISDBHSA-N
XLogP3.41
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-3,5-bis(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 1145843
1-[3-(2,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 71946007
1-[(3R)-5-(3-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 96543189
1-[(3S)-5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 8007191
1-[(3S)-3-(3-hydroxy-4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 8721763
[2-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate
CID 1081457
4-[(3S)-3-(3,4-dimethoxyphenyl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 97286845
1-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7186114
1-[(3S)-5-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7165197
[2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate
CID 2956794
[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 45029306
[(3R)-3,5-bis(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 41068474

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(3,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[(3R)-3-(3,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 7172784) is 1-[(3R)-3-(3,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-(3,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-(3,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1cccc(C2=NN(C(C)=O)[C@@H](c3ccc(OC)c(OC)c3)C2)c1.
What is the InChIKey of 1-[(3R)-3-(3,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is QUENZWLVBFMUTB-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-13(23)22-18(15-8-9-19(25-3)20(11-15)26-4)12-17(21-22)14-6-5-7-16(10-14)24-2/h5-11,18H,12H2,1-4H3/t18-/m1/s1.
What are the key properties of 1-[(3R)-3-(3,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[(3R)-3-(3,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 354.41 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(3,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 7172784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).