4-[3-(hydroxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one

C20H18N4O2 — CID 16730506

IUPAC4-[3-(hydroxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one
SMILESCn1c(-c2ccc3nccnc3c2)c(-c2cccc(CO)c2)c(=O)n1C
InChIInChI=1S/C20H18N4O2/c1-23-19(15-6-7-16-17(11-15)22-9-8-21-16)18(20(26)24(23)2)14-5-3-4-13(10-14)12-25/h3-11,25H,12H2,1-2H3
InChIKeyAPYJZXQYXGTUPW-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.49
Rot. Bonds3

About 4-[3-(hydroxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one

4-[3-(hydroxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one (PubChem CID 16730506) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one
PubChem CID16730506
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name4-[3-(hydroxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one
SMILESCn1c(-c2ccc3nccnc3c2)c(-c2cccc(CO)c2)c(=O)n1C
InChIInChI=1S/C20H18N4O2/c1-23-19(15-6-7-16-17(11-15)22-9-8-21-16)18(20(26)24(23)2)14-5-3-4-13(10-14)12-25/h3-11,25H,12H2,1-2H3
InChIKeyAPYJZXQYXGTUPW-UHFFFAOYSA-N
XLogP2.49
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(methoxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6-yl-1,2-dihydro-3H-pyrazol-3-one
CID 16730825
1,2-Dimethyl-5-quinoxalin-6-yl-4-m-tolyl-1,2-dihydro-pyrazol-3-one
CID 16070117
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
4-(3-acetylphenyl)-1,2-dimethyl-5-(quinoxalin-6-yl)-1H-pyrazol-3(2H)-one
CID 16730503
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
1,2-Dimethyl-4-(6-methyl-pyridin-2-yl)-5-quinoxalin-6-yl-1,2-dihydro-pyrazol-3-one
CID 16730829
N-(3-(1,2-dimethyl-3-oxo-5-(quinoxalin-6-yl)-2,3-dihydro-1H-pyrazol-4-yl)phenyl)acetamide
CID 16730911
methyl 3-(1,2-dimethyl-3-oxo-5-(quinoxalin-6-yl)-2,3-dihydro-1H-pyrazol-4-yl)benzoate
CID 16730993
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 4-[3-(hydroxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one?
The IUPAC name of 4-[3-(hydroxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one (CID 16730506) is 4-[3-(hydroxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one.
What is the SMILES notation for 4-[3-(hydroxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one?
The canonical SMILES for 4-[3-(hydroxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one is Cn1c(-c2ccc3nccnc3c2)c(-c2cccc(CO)c2)c(=O)n1C.
What is the InChIKey of 4-[3-(hydroxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one?
The InChIKey is APYJZXQYXGTUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-23-19(15-6-7-16-17(11-15)22-9-8-21-16)18(20(26)24(23)2)14-5-3-4-13(10-14)12-25/h3-11,25H,12H2,1-2H3.
What are the key properties of 4-[3-(hydroxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one?
4-[3-(hydroxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one has a molecular weight of 346.39 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one is sourced from PubChem (CID 16730506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).