1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one

C23H22N4O3 — CID 95789545

IUPAC1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1N=C(c2ccc3c(c2)OCO3)C[C@H]1c1cccc2nccnc12
InChIInChI=1S/C23H22N4O3/c1-23(2,3)22(28)27-18(15-5-4-6-16-21(15)25-10-9-24-16)12-17(26-27)14-7-8-19-20(11-14)30-13-29-19/h4-11,18H,12-13H2,1-3H3/t18-/m0/s1
InChIKeyYXZVGWOZKHMLAG-SFHVURJKSA-N
MW402.45 g/mol
LogP4.08
Rot. Bonds2

About 1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one

1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 95789545) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one
PubChem CID95789545
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1N=C(c2ccc3c(c2)OCO3)C[C@H]1c1cccc2nccnc12
InChIInChI=1S/C23H22N4O3/c1-23(2,3)22(28)27-18(15-5-4-6-16-21(15)25-10-9-24-16)12-17(26-27)14-7-8-19-20(11-14)30-13-29-19/h4-11,18H,12-13H2,1-3H3/t18-/m0/s1
InChIKeyYXZVGWOZKHMLAG-SFHVURJKSA-N
XLogP4.08
TPSA76.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-4-[(3R)-5-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
CID 96563679
4-[5-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
CID 71820914
4-[(3S)-5-(4-methylphenyl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 95789605
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-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-(3-methoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one
CID 42535670
1-[(3R)-5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 52764217
(3S)-N,5-diphenyl-3-quinoxalin-5-yl-3,4-dihydropyrazole-2-carbothioamide
CID 95789496
4-[5-(1,3-benzodioxol-5-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 47093538
1-[5-(1,3-benzodioxol-5-yl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 71835234

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one (CID 95789545) is 1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1N=C(c2ccc3c(c2)OCO3)C[C@H]1c1cccc2nccnc12.
What is the InChIKey of 1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is YXZVGWOZKHMLAG-SFHVURJKSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-23(2,3)22(28)27-18(15-5-4-6-16-21(15)25-10-9-24-16)12-17(26-27)14-7-8-19-20(11-14)30-13-29-19/h4-11,18H,12-13H2,1-3H3/t18-/m0/s1.
What are the key properties of 1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one?
1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 402.45 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 95789545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).