1,2-dimethyl-4-(3-methylsulfanylphenyl)-5-quinoxalin-6-ylpyrazol-3-one

C20H18N4OS — CID 16731074

IUPAC1,2-dimethyl-4-(3-methylsulfanylphenyl)-5-quinoxalin-6-ylpyrazol-3-one
SMILESCSc1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)c1
InChIInChI=1S/C20H18N4OS/c1-23-19(14-7-8-16-17(12-14)22-10-9-21-16)18(20(25)24(23)2)13-5-4-6-15(11-13)26-3/h4-12H,1-3H3
InChIKeyJOPRHYVSMBOIOB-UHFFFAOYSA-N
MW362.46 g/mol
LogP3.72
Rot. Bonds3

About 1,2-dimethyl-4-(3-methylsulfanylphenyl)-5-quinoxalin-6-ylpyrazol-3-one

1,2-dimethyl-4-(3-methylsulfanylphenyl)-5-quinoxalin-6-ylpyrazol-3-one (PubChem CID 16731074) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is 1,2-dimethyl-4-(3-methylsulfanylphenyl)-5-quinoxalin-6-ylpyrazol-3-one.

Molecular Properties

Compound Name1,2-dimethyl-4-(3-methylsulfanylphenyl)-5-quinoxalin-6-ylpyrazol-3-one
PubChem CID16731074
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Name1,2-dimethyl-4-(3-methylsulfanylphenyl)-5-quinoxalin-6-ylpyrazol-3-one
SMILESCSc1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)c1
InChIInChI=1S/C20H18N4OS/c1-23-19(14-7-8-16-17(12-14)22-10-9-21-16)18(20(25)24(23)2)13-5-4-6-15(11-13)26-3/h4-12H,1-3H3
InChIKeyJOPRHYVSMBOIOB-UHFFFAOYSA-N
XLogP3.72
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-amino-5-(thiophen-2-yl)phenyl]quinoxaline-6-carboxamide
CID 11393847
1,2-Dimethyl-5-quinoxalin-6-yl-4-m-tolyl-1,2-dihydro-pyrazol-3-one
CID 16070117
1,2-Dimethyl-5-quinoxalin-6-yl-4-thiophen-3-yl-1,2-dihydro-pyrazol-3-one
CID 16730258
1,2-Dimethyl-4-pyridin-2-yl-5-quinoxalin-6-yl-1,2-dihydro-pyrazol-3-one
CID 16730334
4-(3-chlorophenyl)-1,2-dimethyl-5-(quinoxalin-6-yl)-1H-pyrazol-3(2H)-one
CID 16730337
4-(3-fluorophenyl)-1,2-dimethyl-5-(quinoxalin-6-yl)-1H-pyrazol-3(2H)-one
CID 16730340
1,2-dimethyl-5-(quinoxalin-6-yl)-4-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3(2H)-one
CID 16730412
1,2-Dimethyl-5-quinoxalin-6-yl-4-thiophen-2-yl-1,2-dihydro-pyrazol-3-one
CID 16730419
4-(3-acetylphenyl)-1,2-dimethyl-5-(quinoxalin-6-yl)-1H-pyrazol-3(2H)-one
CID 16730503
4-(3-Bromo-phenyl)-1,2-dimethyl-5-quinoxalin-6-yl-1,2-dihydro-pyrazol-3-one
CID 16730590
2-(3-(1,2-dimethyl-3-oxo-5-(quinoxalin-6-yl)-2,3-dihydro-1H-pyrazol-4-yl)phenyl)acetonitrile
CID 16730673
1,2-dimethyl-4-phenyl-5-(quinoxalin-6-yl)-1H-pyrazol-3(2H)-one
CID 16730828

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-(3-methylsulfanylphenyl)-5-quinoxalin-6-ylpyrazol-3-one?
The IUPAC name of 1,2-dimethyl-4-(3-methylsulfanylphenyl)-5-quinoxalin-6-ylpyrazol-3-one (CID 16731074) is 1,2-dimethyl-4-(3-methylsulfanylphenyl)-5-quinoxalin-6-ylpyrazol-3-one.
What is the SMILES notation for 1,2-dimethyl-4-(3-methylsulfanylphenyl)-5-quinoxalin-6-ylpyrazol-3-one?
The canonical SMILES for 1,2-dimethyl-4-(3-methylsulfanylphenyl)-5-quinoxalin-6-ylpyrazol-3-one is CSc1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)c1.
What is the InChIKey of 1,2-dimethyl-4-(3-methylsulfanylphenyl)-5-quinoxalin-6-ylpyrazol-3-one?
The InChIKey is JOPRHYVSMBOIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS/c1-23-19(14-7-8-16-17(12-14)22-10-9-21-16)18(20(25)24(23)2)13-5-4-6-15(11-13)26-3/h4-12H,1-3H3.
What are the key properties of 1,2-dimethyl-4-(3-methylsulfanylphenyl)-5-quinoxalin-6-ylpyrazol-3-one?
1,2-dimethyl-4-(3-methylsulfanylphenyl)-5-quinoxalin-6-ylpyrazol-3-one has a molecular weight of 362.46 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-(3-methylsulfanylphenyl)-5-quinoxalin-6-ylpyrazol-3-one is sourced from PubChem (CID 16731074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).