1-(3,5-dimethoxyphenyl)-1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propan-2-one

C23H22N4O3 — CID 123860730

IUPAC1-(3,5-dimethoxyphenyl)-1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propan-2-one
SMILESCOc1cc(OC)cc(C(C(C)=O)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C23H22N4O3/c1-14(28)23(16-7-18(29-3)10-19(8-16)30-4)15-5-6-20-21(9-15)26-22(12-24-20)17-11-25-27(2)13-17/h5-13,23H,1-4H3
InChIKeyCLSQAHYJVDBMQI-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.77
Rot. Bonds6

About 1-(3,5-dimethoxyphenyl)-1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propan-2-one

1-(3,5-dimethoxyphenyl)-1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propan-2-one (PubChem CID 123860730) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propan-2-one.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propan-2-one
PubChem CID123860730
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name1-(3,5-dimethoxyphenyl)-1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propan-2-one
SMILESCOc1cc(OC)cc(C(C(C)=O)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C23H22N4O3/c1-14(28)23(16-7-18(29-3)10-19(8-16)30-4)15-5-6-20-21(9-15)26-22(12-24-20)17-11-25-27(2)13-17/h5-13,23H,1-4H3
InChIKeyCLSQAHYJVDBMQI-UHFFFAOYSA-N
XLogP3.77
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N'-[(R)-(3,5-dimethoxyphenyl)-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]methyl]-N-propan-2-ylethane-1,2-diamine;methane;hydrochloride
CID 158783297
3-(3,5-dimethoxyphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine;hydrochloride
CID 162324996
[(2R)-3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1-difluoropropan-2-yl] acetate
CID 89450055
methyl 6-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)hexanoate
CID 156768545
N-(2-aminoethyl)-2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)acetamide
CID 67467276
N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[(E)-prop-1-enyl]quinoxalin-6-amine
CID 167052862
N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(2-nitrosopropyl)quinoxalin-6-amine
CID 123722363
(Z)-3-(3,5-dimethoxyphenyl)-N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]prop-2-en-1-amine;methane
CID 158730300
(1S)-1-(3,5-dimethoxyphenyl)-2-(methylamino)-1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethanol;hydrochloride
CID 162314613
7-[2-cyclopropyl-1-(3,5-dimethoxyphenyl)ethyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]quinoxaline
CID 122605246
(E)-3-(3,5-dimethoxyphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylprop-2-en-1-amine;methane
CID 158185236
N-(3,5-dimethoxyphenyl)-N-(2-fluorobutyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
CID 122644047

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propan-2-one?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propan-2-one (CID 123860730) is 1-(3,5-dimethoxyphenyl)-1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propan-2-one.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propan-2-one?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propan-2-one is COc1cc(OC)cc(C(C(C)=O)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propan-2-one?
The InChIKey is CLSQAHYJVDBMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-14(28)23(16-7-18(29-3)10-19(8-16)30-4)15-5-6-20-21(9-15)26-22(12-24-20)17-11-25-27(2)13-17/h5-13,23H,1-4H3.
What are the key properties of 1-(3,5-dimethoxyphenyl)-1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propan-2-one?
1-(3,5-dimethoxyphenyl)-1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propan-2-one has a molecular weight of 402.45 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propan-2-one is sourced from PubChem (CID 123860730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).