5-hydroxy-4-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-1,2-dimethylpyrazol-3-one

C16H18N2O3 — CID 123972365

IUPAC5-hydroxy-4-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-1,2-dimethylpyrazol-3-one
SMILESCC#Cc1cc(C)c(-c2c(O)n(C)n(C)c2=O)c(OC)c1
InChIInChI=1S/C16H18N2O3/c1-6-7-11-8-10(2)13(12(9-11)21-5)14-15(19)17(3)18(4)16(14)20/h8-9,19H,1-5H3
InChIKeyARYZFCDJZKMEEZ-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.78
Rot. Bonds2

About 5-hydroxy-4-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-1,2-dimethylpyrazol-3-one

5-hydroxy-4-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-1,2-dimethylpyrazol-3-one (PubChem CID 123972365) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 5-hydroxy-4-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-1,2-dimethylpyrazol-3-one.

Molecular Properties

Compound Name5-hydroxy-4-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-1,2-dimethylpyrazol-3-one
PubChem CID123972365
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name5-hydroxy-4-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-1,2-dimethylpyrazol-3-one
SMILESCC#Cc1cc(C)c(-c2c(O)n(C)n(C)c2=O)c(OC)c1
InChIInChI=1S/C16H18N2O3/c1-6-7-11-8-10(2)13(12(9-11)21-5)14-15(19)17(3)18(4)16(14)20/h8-9,19H,1-5H3
InChIKeyARYZFCDJZKMEEZ-UHFFFAOYSA-N
XLogP1.78
TPSA56.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,2-diethyl-5-hydroxy-4-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)pyrazol-3-one
CID 123316846
2-(2-methoxyphenyl)-1,3-dimethyl-5-prop-1-ynylbenzene
CID 167525314
4-(2-ethyl-6-methyl-4-prop-1-ynylphenyl)-5-hydroxy-1-methyl-2-(pyridin-2-ylmethyl)pyrazol-3-one
CID 123689199
7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-(3,3,3-trifluoropropanoyl)-2-azaspiro[3.5]nonane-6,8-dione
CID 162502285
6-[[4-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-hydroxy-5-oxo-1H-pyrazol-2-yl]methyl]pyridine-3-carbonitrile
CID 123875450
5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)cyclohexane-1,3-dione
CID 155591938
2-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-5-(oxan-4-yl)cyclohexane-1,3-dione
CID 118548785
3-(4-methoxy-3-methylphenyl)prop-2-ynoic acid
CID 39238188
N-tert-butyl-9-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide
CID 139477598
[8-(2,6-dimethyl-4-prop-1-ynylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 2,2-dimethylpropanoate
CID 91666681
3-(4-fluoro-3-methoxyphenyl)prop-2-ynoic acid
CID 81284235
2-(1,4-dioxane-2-carbonyl)-7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-azaspiro[3.5]nonane-6,8-dione
CID 162502293

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-1,2-dimethylpyrazol-3-one?
The IUPAC name of 5-hydroxy-4-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-1,2-dimethylpyrazol-3-one (CID 123972365) is 5-hydroxy-4-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-1,2-dimethylpyrazol-3-one.
What is the SMILES notation for 5-hydroxy-4-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-1,2-dimethylpyrazol-3-one?
The canonical SMILES for 5-hydroxy-4-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-1,2-dimethylpyrazol-3-one is CC#Cc1cc(C)c(-c2c(O)n(C)n(C)c2=O)c(OC)c1.
What is the InChIKey of 5-hydroxy-4-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-1,2-dimethylpyrazol-3-one?
The InChIKey is ARYZFCDJZKMEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-6-7-11-8-10(2)13(12(9-11)21-5)14-15(19)17(3)18(4)16(14)20/h8-9,19H,1-5H3.
What are the key properties of 5-hydroxy-4-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-1,2-dimethylpyrazol-3-one?
5-hydroxy-4-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-1,2-dimethylpyrazol-3-one has a molecular weight of 286.33 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-1,2-dimethylpyrazol-3-one is sourced from PubChem (CID 123972365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).