1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C21H22N2O6 — CID 40849711

IUPAC1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1cc([C@@H]2CC(c3ccc4c(c3)OCO4)=NN2C(C)=O)cc(OC)c1OC
InChIInChI=1S/C21H22N2O6/c1-12(24)23-16(14-8-19(25-2)21(27-4)20(9-14)26-3)10-15(22-23)13-5-6-17-18(7-13)29-11-28-17/h5-9,16H,10-11H2,1-4H3/t16-/m0/s1
InChIKeyDSUSHVBFDNYXMR-INIZCTEOSA-N
MW398.42 g/mol
LogP3.14
Rot. Bonds5

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

1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 40849711) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is 1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID40849711
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1cc([C@@H]2CC(c3ccc4c(c3)OCO4)=NN2C(C)=O)cc(OC)c1OC
InChIInChI=1S/C21H22N2O6/c1-12(24)23-16(14-8-19(25-2)21(27-4)20(9-14)26-3)10-15(22-23)13-5-6-17-18(7-13)29-11-28-17/h5-9,16H,10-11H2,1-4H3/t16-/m0/s1
InChIKeyDSUSHVBFDNYXMR-INIZCTEOSA-N
XLogP3.14
TPSA78.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3R)-5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 52764217
1-[(3R)-5-(1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 96541933
1-[5-(1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 71852133
1-[5-(1,3-benzodioxol-5-yl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 71835234
1-[3-(4-methylphenyl)-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 75458792
[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 118736824
1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 26975331
1-[(3R)-3,5-bis(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 1145843
1-[5-(1,3-benzodioxol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 45133655
1-[(3R)-5-(1,3-benzodioxol-5-yl)-3-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 42588861
1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 42588856
1-[5-pyridin-2-yl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 90666574

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 40849711) is 1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1cc([C@@H]2CC(c3ccc4c(c3)OCO4)=NN2C(C)=O)cc(OC)c1OC.
What is the InChIKey of 1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is DSUSHVBFDNYXMR-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-12(24)23-16(14-8-19(25-2)21(27-4)20(9-14)26-3)10-15(22-23)13-5-6-17-18(7-13)29-11-28-17/h5-9,16H,10-11H2,1-4H3/t16-/m0/s1.
What are the key properties of 1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 398.42 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 40849711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).