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

C18H22N2O3 — CID 123316846

IUPAC1,2-diethyl-5-hydroxy-4-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)pyrazol-3-one
SMILESCC#Cc1cc(C)c(-c2c(O)n(CC)n(CC)c2=O)c(OC)c1
InChIInChI=1S/C18H22N2O3/c1-6-9-13-10-12(4)15(14(11-13)23-5)16-17(21)19(7-2)20(8-3)18(16)22/h10-11,21H,7-8H2,1-5H3
InChIKeyQOGLGHKFZCMGQU-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.75
Rot. Bonds4

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

1,2-diethyl-5-hydroxy-4-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)pyrazol-3-one (PubChem CID 123316846) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1,2-diethyl-5-hydroxy-4-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)pyrazol-3-one.

Molecular Properties

Compound Name1,2-diethyl-5-hydroxy-4-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)pyrazol-3-one
PubChem CID123316846
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name1,2-diethyl-5-hydroxy-4-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)pyrazol-3-one
SMILESCC#Cc1cc(C)c(-c2c(O)n(CC)n(CC)c2=O)c(OC)c1
InChIInChI=1S/C18H22N2O3/c1-6-9-13-10-12(4)15(14(11-13)23-5)16-17(21)19(7-2)20(8-3)18(16)22/h10-11,21H,7-8H2,1-5H3
InChIKeyQOGLGHKFZCMGQU-UHFFFAOYSA-N
XLogP2.75
TPSA56.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.75
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

5-hydroxy-4-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-1,2-dimethylpyrazol-3-one
CID 123972365
4-(2-ethoxy-6-fluoro-4-prop-1-ynylphenyl)-5-hydroxy-1,2-dimethylpyrazol-3-one
CID 123836456
4-(2-ethyl-6-methyl-4-prop-1-ynylphenyl)-5-hydroxy-1-methyl-2-(pyridin-2-ylmethyl)pyrazol-3-one
CID 123689199
2-(2-methoxyphenyl)-1,3-dimethyl-5-prop-1-ynylbenzene
CID 167525314
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
N-tert-butyl-9-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide
CID 139477598
ethyl 2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoacetate
CID 154680016
[3-[2-(difluoromethoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] methyl carbonate
CID 139478210
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-yn-1-ol
CID 60799682

Frequently Asked Questions

What is the IUPAC name of 1,2-diethyl-5-hydroxy-4-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)pyrazol-3-one?
The IUPAC name of 1,2-diethyl-5-hydroxy-4-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)pyrazol-3-one (CID 123316846) is 1,2-diethyl-5-hydroxy-4-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)pyrazol-3-one.
What is the SMILES notation for 1,2-diethyl-5-hydroxy-4-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)pyrazol-3-one?
The canonical SMILES for 1,2-diethyl-5-hydroxy-4-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)pyrazol-3-one is CC#Cc1cc(C)c(-c2c(O)n(CC)n(CC)c2=O)c(OC)c1.
What is the InChIKey of 1,2-diethyl-5-hydroxy-4-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)pyrazol-3-one?
The InChIKey is QOGLGHKFZCMGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-6-9-13-10-12(4)15(14(11-13)23-5)16-17(21)19(7-2)20(8-3)18(16)22/h10-11,21H,7-8H2,1-5H3.
What are the key properties of 1,2-diethyl-5-hydroxy-4-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)pyrazol-3-one?
1,2-diethyl-5-hydroxy-4-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)pyrazol-3-one has a molecular weight of 314.39 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethyl-5-hydroxy-4-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)pyrazol-3-one is sourced from PubChem (CID 123316846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).