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

C21H24N2O4 — CID 7186114

IUPAC1-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCCOc1ccc([C@H]2CC(c3ccc(OC)c(OC)c3)=NN2C(C)=O)cc1
InChIInChI=1S/C21H24N2O4/c1-5-27-17-9-6-15(7-10-17)19-13-18(22-23(19)14(2)24)16-8-11-20(25-3)21(12-16)26-4/h6-12,19H,5,13H2,1-4H3/t19-/m1/s1
InChIKeyCTHZDDMILKGADQ-LJQANCHMSA-N
MW368.43 g/mol
LogP3.80
Rot. Bonds6

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

1-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 7186114) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 1-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID7186114
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name1-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCCOc1ccc([C@H]2CC(c3ccc(OC)c(OC)c3)=NN2C(C)=O)cc1
InChIInChI=1S/C21H24N2O4/c1-5-27-17-9-6-15(7-10-17)19-13-18(22-23(19)14(2)24)16-8-11-20(25-3)21(12-16)26-4/h6-12,19H,5,13H2,1-4H3/t19-/m1/s1
InChIKeyCTHZDDMILKGADQ-LJQANCHMSA-N
XLogP3.80
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-5-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7165197
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-[5-(4-ethoxyphenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 5235035
1-[5-(1,3-benzodioxol-5-yl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 71835234
4-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 7126118
1-[5-(3,4-dimethoxyphenyl)-3-(4-morpholin-4-ylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 168719887
1-[(3R)-3-(3,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7172784
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
N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-4-methylbenzenesulfonamide
CID 71462131
ethyl 2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methoxyphenoxy]acetate
CID 118296952

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 7186114) is 1-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is CCOc1ccc([C@H]2CC(c3ccc(OC)c(OC)c3)=NN2C(C)=O)cc1.
What is the InChIKey of 1-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is CTHZDDMILKGADQ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-5-27-17-9-6-15(7-10-17)19-13-18(22-23(19)14(2)24)16-8-11-20(25-3)21(12-16)26-4/h6-12,19H,5,13H2,1-4H3/t19-/m1/s1.
What are the key properties of 1-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 368.43 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 7186114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).