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

C21H24N2O3 — CID 7165197

IUPAC1-[(3S)-5-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCCc1ccc([C@@H]2CC(c3ccc(OC)c(OC)c3)=NN2C(C)=O)cc1
InChIInChI=1S/C21H24N2O3/c1-5-15-6-8-16(9-7-15)19-13-18(22-23(19)14(2)24)17-10-11-20(25-3)21(12-17)26-4/h6-12,19H,5,13H2,1-4H3/t19-/m0/s1
InChIKeySWYHQTREOYLYAB-IBGZPJMESA-N
MW352.43 g/mol
LogP3.96
Rot. Bonds5

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

1-[(3S)-5-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 7165197) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 1-[(3S)-5-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-5-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID7165197
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name1-[(3S)-5-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCCc1ccc([C@@H]2CC(c3ccc(OC)c(OC)c3)=NN2C(C)=O)cc1
InChIInChI=1S/C21H24N2O3/c1-5-15-6-8-16(9-7-15)19-13-18(22-23(19)14(2)24)17-10-11-20(25-3)21(12-17)26-4/h6-12,19H,5,13H2,1-4H3/t19-/m0/s1
InChIKeySWYHQTREOYLYAB-IBGZPJMESA-N
XLogP3.96
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 8007191
1-[(3R)-3,5-bis(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 1145843
1-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7186114
5-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 7165204
1-[5-(3,4-dimethoxyphenyl)-3-(4-morpholin-4-ylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 168719887
1-[3-(4-methylphenyl)-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 75458792
4-[(3S)-3,5-bis(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1145872
1-[(3R)-3-(3,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7172784
N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-4-methylbenzenesulfonamide
CID 71462131
4-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 7126118
4-[(3S)-5-(3,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1145849
4-[(3S)-3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1145869

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-5-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[(3S)-5-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 7165197) is 1-[(3S)-5-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3S)-5-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[(3S)-5-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is CCc1ccc([C@@H]2CC(c3ccc(OC)c(OC)c3)=NN2C(C)=O)cc1.
What is the InChIKey of 1-[(3S)-5-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is SWYHQTREOYLYAB-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24N2O3/c1-5-15-6-8-16(9-7-15)19-13-18(22-23(19)14(2)24)17-10-11-20(25-3)21(12-17)26-4/h6-12,19H,5,13H2,1-4H3/t19-/m0/s1.
What are the key properties of 1-[(3S)-5-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[(3S)-5-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 352.43 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-5-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 7165197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).