4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethyl-4-[(Z)-hydroxyiminomethyl]pyrazol-1-yl]-2,5-difluorophenol

C17H16F2N4O3 — CID 138556700

IUPAC4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethyl-4-[(Z)-hydroxyiminomethyl]pyrazol-1-yl]-2,5-difluorophenol
SMILESCCc1nn(-c2cc(F)c(O)cc2F)c(-c2c(C)noc2C)c1/C=N\O
InChIInChI=1S/C17H16F2N4O3/c1-4-13-10(7-20-25)17(16-8(2)22-26-9(16)3)23(21-13)14-5-12(19)15(24)6-11(14)18/h5-7,24-25H,4H2,1-3H3/b20-7-
InChIKeyMJULUWHMEDHTGS-SCDVKCJHSA-N
MW362.34 g/mol
LogP3.50
Rot. Bonds4

About 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethyl-4-[(Z)-hydroxyiminomethyl]pyrazol-1-yl]-2,5-difluorophenol

4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethyl-4-[(Z)-hydroxyiminomethyl]pyrazol-1-yl]-2,5-difluorophenol (PubChem CID 138556700) has the molecular formula C17H16F2N4O3 and a molecular weight of 362.34 g/mol. Its IUPAC name is 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethyl-4-[(Z)-hydroxyiminomethyl]pyrazol-1-yl]-2,5-difluorophenol.

Molecular Properties

Compound Name4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethyl-4-[(Z)-hydroxyiminomethyl]pyrazol-1-yl]-2,5-difluorophenol
PubChem CID138556700
Molecular FormulaC17H16F2N4O3
Molecular Weight362.34 g/mol
Exact Mass362.12
IUPAC Name4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethyl-4-[(Z)-hydroxyiminomethyl]pyrazol-1-yl]-2,5-difluorophenol
SMILESCCc1nn(-c2cc(F)c(O)cc2F)c(-c2c(C)noc2C)c1/C=N\O
InChIInChI=1S/C17H16F2N4O3/c1-4-13-10(7-20-25)17(16-8(2)22-26-9(16)3)23(21-13)14-5-12(19)15(24)6-11(14)18/h5-7,24-25H,4H2,1-3H3/b20-7-
InChIKeyMJULUWHMEDHTGS-SCDVKCJHSA-N
XLogP3.50
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethyl-1-(4-hydroxyphenyl)pyrazole-4-carbaldehyde
CID 88851136
4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-4-(nitrosomethyl)pyrazol-1-yl]-3-fluorophenol
CID 123411651
(NE)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methylidene]hydroxylamine
CID 60639672
4-(2,5-difluoro-4-hydroxyphenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxythiophene-2-carboximidamide
CID 56839326
5-(2,4-dimethylfuran-3-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbaldehyde
CID 141296741
4-[4-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(hydroxyiminomethyl)indol-1-yl]phenol
CID 140566192
4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-fluorophenol
CID 53219249
4-[2-(3,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-5-(methyliminomethyl)pyrrol-3-yl]phenol
CID 123707249
5-(5-fluoro-2,4-dimethylfuran-3-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbaldehyde
CID 123964475
3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrrole-2-carboximidamide
CID 87275151
[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]boronic acid
CID 140959618
3-(2,3-difluoro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4,5,6,7-tetrahydroindole-1-carboximidamide
CID 66558795

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethyl-4-[(Z)-hydroxyiminomethyl]pyrazol-1-yl]-2,5-difluorophenol?
The IUPAC name of 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethyl-4-[(Z)-hydroxyiminomethyl]pyrazol-1-yl]-2,5-difluorophenol (CID 138556700) is 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethyl-4-[(Z)-hydroxyiminomethyl]pyrazol-1-yl]-2,5-difluorophenol.
What is the SMILES notation for 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethyl-4-[(Z)-hydroxyiminomethyl]pyrazol-1-yl]-2,5-difluorophenol?
The canonical SMILES for 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethyl-4-[(Z)-hydroxyiminomethyl]pyrazol-1-yl]-2,5-difluorophenol is CCc1nn(-c2cc(F)c(O)cc2F)c(-c2c(C)noc2C)c1/C=N\O.
What is the InChIKey of 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethyl-4-[(Z)-hydroxyiminomethyl]pyrazol-1-yl]-2,5-difluorophenol?
The InChIKey is MJULUWHMEDHTGS-SCDVKCJHSA-N. The full InChI is InChI=1S/C17H16F2N4O3/c1-4-13-10(7-20-25)17(16-8(2)22-26-9(16)3)23(21-13)14-5-12(19)15(24)6-11(14)18/h5-7,24-25H,4H2,1-3H3/b20-7-.
What are the key properties of 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethyl-4-[(Z)-hydroxyiminomethyl]pyrazol-1-yl]-2,5-difluorophenol?
4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethyl-4-[(Z)-hydroxyiminomethyl]pyrazol-1-yl]-2,5-difluorophenol has a molecular weight of 362.34 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethyl-4-[(Z)-hydroxyiminomethyl]pyrazol-1-yl]-2,5-difluorophenol is sourced from PubChem (CID 138556700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).