methyl 3-(1,2-dimethyl-3-oxo-5-quinoxalin-6-ylpyrazol-4-yl)benzoate

C21H18N4O3 — CID 16730993

IUPACmethyl 3-(1,2-dimethyl-3-oxo-5-quinoxalin-6-ylpyrazol-4-yl)benzoate
SMILESCOC(=O)c1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)c1
InChIInChI=1S/C21H18N4O3/c1-24-19(14-7-8-16-17(12-14)23-10-9-22-16)18(20(26)25(24)2)13-5-4-6-15(11-13)21(27)28-3/h4-12H,1-3H3
InChIKeyCMIHYFNDEJDEQP-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.79
Rot. Bonds3

About methyl 3-(1,2-dimethyl-3-oxo-5-quinoxalin-6-ylpyrazol-4-yl)benzoate

methyl 3-(1,2-dimethyl-3-oxo-5-quinoxalin-6-ylpyrazol-4-yl)benzoate (PubChem CID 16730993) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is methyl 3-(1,2-dimethyl-3-oxo-5-quinoxalin-6-ylpyrazol-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(1,2-dimethyl-3-oxo-5-quinoxalin-6-ylpyrazol-4-yl)benzoate
PubChem CID16730993
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Namemethyl 3-(1,2-dimethyl-3-oxo-5-quinoxalin-6-ylpyrazol-4-yl)benzoate
SMILESCOC(=O)c1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)c1
InChIInChI=1S/C21H18N4O3/c1-24-19(14-7-8-16-17(12-14)23-10-9-22-16)18(20(26)25(24)2)13-5-4-6-15(11-13)21(27)28-3/h4-12H,1-3H3
InChIKeyCMIHYFNDEJDEQP-UHFFFAOYSA-N
XLogP2.79
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Methyl 6-quinoxalinecarboxylate
CID 2781239
4-[3-(methoxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6-yl-1,2-dihydro-3H-pyrazol-3-one
CID 16730825
Ethyl 3-phenylquinoxaline-6-carboxylate
CID 4641052
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-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3(2H)-one
CID 16730412
4-(3-acetylphenyl)-1,2-dimethyl-5-(quinoxalin-6-yl)-1H-pyrazol-3(2H)-one
CID 16730503
4-(3-(hydroxymethyl)phenyl)-1,2-dimethyl-5-(quinoxalin-6-yl)-1H-pyrazol-3(2H)-one
CID 16730506
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
4-(3-methoxyphenyl)-1,2-dimethyl-5-(quinoxalin-6-yl)-1H-pyrazol-3(2H)-one
CID 16730909
4-(3-Ethyl-phenyl)-1,2-dimethyl-5-quinoxalin-6-yl-1,2-dihydro-pyrazol-3-one
CID 16731072
1,2-dimethyl-5-(quinoxalin-6-yl)-4-(3-vinylphenyl)-1H-pyrazol-3(2H)-one
CID 16731075

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,2-dimethyl-3-oxo-5-quinoxalin-6-ylpyrazol-4-yl)benzoate?
The IUPAC name of methyl 3-(1,2-dimethyl-3-oxo-5-quinoxalin-6-ylpyrazol-4-yl)benzoate (CID 16730993) is methyl 3-(1,2-dimethyl-3-oxo-5-quinoxalin-6-ylpyrazol-4-yl)benzoate.
What is the SMILES notation for methyl 3-(1,2-dimethyl-3-oxo-5-quinoxalin-6-ylpyrazol-4-yl)benzoate?
The canonical SMILES for methyl 3-(1,2-dimethyl-3-oxo-5-quinoxalin-6-ylpyrazol-4-yl)benzoate is COC(=O)c1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)c1.
What is the InChIKey of methyl 3-(1,2-dimethyl-3-oxo-5-quinoxalin-6-ylpyrazol-4-yl)benzoate?
The InChIKey is CMIHYFNDEJDEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-24-19(14-7-8-16-17(12-14)23-10-9-22-16)18(20(26)25(24)2)13-5-4-6-15(11-13)21(27)28-3/h4-12H,1-3H3.
What are the key properties of methyl 3-(1,2-dimethyl-3-oxo-5-quinoxalin-6-ylpyrazol-4-yl)benzoate?
methyl 3-(1,2-dimethyl-3-oxo-5-quinoxalin-6-ylpyrazol-4-yl)benzoate has a molecular weight of 374.40 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,2-dimethyl-3-oxo-5-quinoxalin-6-ylpyrazol-4-yl)benzoate is sourced from PubChem (CID 16730993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).