5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethyl-1-(4-hydroxyphenyl)pyrazole-4-carbaldehyde

C17H17N3O3 — CID 88851136

IUPAC5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethyl-1-(4-hydroxyphenyl)pyrazole-4-carbaldehyde
SMILESCCc1nn(-c2ccc(O)cc2)c(-c2c(C)noc2C)c1C=O
InChIInChI=1S/C17H17N3O3/c1-4-15-14(9-21)17(16-10(2)19-23-11(16)3)20(18-15)12-5-7-13(22)8-6-12/h5-9,22H,4H2,1-3H3
InChIKeyPLLAJUWGYYHTGA-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.22
Rot. Bonds4

About 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethyl-1-(4-hydroxyphenyl)pyrazole-4-carbaldehyde

5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethyl-1-(4-hydroxyphenyl)pyrazole-4-carbaldehyde (PubChem CID 88851136) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethyl-1-(4-hydroxyphenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethyl-1-(4-hydroxyphenyl)pyrazole-4-carbaldehyde
PubChem CID88851136
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethyl-1-(4-hydroxyphenyl)pyrazole-4-carbaldehyde
SMILESCCc1nn(-c2ccc(O)cc2)c(-c2c(C)noc2C)c1C=O
InChIInChI=1S/C17H17N3O3/c1-4-15-14(9-21)17(16-10(2)19-23-11(16)3)20(18-15)12-5-7-13(22)8-6-12/h5-9,22H,4H2,1-3H3
InChIKeyPLLAJUWGYYHTGA-UHFFFAOYSA-N
XLogP3.22
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethyl-4-[(Z)-hydroxyiminomethyl]pyrazol-1-yl]-2,5-difluorophenol
CID 138556700
4-(3,5-dimethyl-1,2-oxazol-4-yl)phenol
CID 11651288
5-chloro-1-(4-chlorophenyl)-3-ethylpyrazole-4-carbaldehyde
CID 43145573
1-(3-chloro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)indole-3-carbaldehyde
CID 87365150
4-(3,5-dimethyl-1,2-oxazol-4-yl)benzaldehyde
CID 51063711
2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-hydroxyphenyl)indole-1-carbaldehyde
CID 67108937
5-chloro-3-ethyl-1-pyridin-4-ylpyrazole-4-carbaldehyde
CID 43543114
4-(5-chloro-3-ethyl-4-formylpyrazol-1-yl)benzonitrile
CID 43259457
5-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxyphenyl)-4-methylpyrrole-3-carbonitrile
CID 67115907
4-[4-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(hydroxyiminomethyl)indol-1-yl]phenol
CID 140566192
4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-4-(nitrosomethyl)pyrazol-1-yl]-3-fluorophenol
CID 123411651
4-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzaldehyde
CID 61238841

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethyl-1-(4-hydroxyphenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethyl-1-(4-hydroxyphenyl)pyrazole-4-carbaldehyde (CID 88851136) is 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethyl-1-(4-hydroxyphenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethyl-1-(4-hydroxyphenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethyl-1-(4-hydroxyphenyl)pyrazole-4-carbaldehyde is CCc1nn(-c2ccc(O)cc2)c(-c2c(C)noc2C)c1C=O.
What is the InChIKey of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethyl-1-(4-hydroxyphenyl)pyrazole-4-carbaldehyde?
The InChIKey is PLLAJUWGYYHTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-4-15-14(9-21)17(16-10(2)19-23-11(16)3)20(18-15)12-5-7-13(22)8-6-12/h5-9,22H,4H2,1-3H3.
What are the key properties of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethyl-1-(4-hydroxyphenyl)pyrazole-4-carbaldehyde?
5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethyl-1-(4-hydroxyphenyl)pyrazole-4-carbaldehyde has a molecular weight of 311.34 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethyl-1-(4-hydroxyphenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 88851136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).