1-(3,5-difluoro-4-hydroxyphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethylpyrazole-4-carbaldehyde

C17H15F2N3O3 — CID 88851057

IUPAC1-(3,5-difluoro-4-hydroxyphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethylpyrazole-4-carbaldehyde
SMILESCCc1nn(-c2cc(F)c(O)c(F)c2)c(-c2c(C)noc2C)c1C=O
InChIInChI=1S/C17H15F2N3O3/c1-4-14-11(7-23)16(15-8(2)21-25-9(15)3)22(20-14)10-5-12(18)17(24)13(19)6-10/h5-7,24H,4H2,1-3H3
InChIKeyAGLZHUOEMFGGAR-UHFFFAOYSA-N
MW347.32 g/mol
LogP3.50
Rot. Bonds4

About 1-(3,5-difluoro-4-hydroxyphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethylpyrazole-4-carbaldehyde

1-(3,5-difluoro-4-hydroxyphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethylpyrazole-4-carbaldehyde (PubChem CID 88851057) has the molecular formula C17H15F2N3O3 and a molecular weight of 347.32 g/mol. Its IUPAC name is 1-(3,5-difluoro-4-hydroxyphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(3,5-difluoro-4-hydroxyphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethylpyrazole-4-carbaldehyde
PubChem CID88851057
Molecular FormulaC17H15F2N3O3
Molecular Weight347.32 g/mol
Exact Mass347.11
IUPAC Name1-(3,5-difluoro-4-hydroxyphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethylpyrazole-4-carbaldehyde
SMILESCCc1nn(-c2cc(F)c(O)c(F)c2)c(-c2c(C)noc2C)c1C=O
InChIInChI=1S/C17H15F2N3O3/c1-4-14-11(7-23)16(15-8(2)21-25-9(15)3)22(20-14)10-5-12(18)17(24)13(19)6-10/h5-7,24H,4H2,1-3H3
InChIKeyAGLZHUOEMFGGAR-UHFFFAOYSA-N
XLogP3.50
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluoro-4-hydroxyphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethylpyrazole-4-carbaldehyde?
The IUPAC name of 1-(3,5-difluoro-4-hydroxyphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethylpyrazole-4-carbaldehyde (CID 88851057) is 1-(3,5-difluoro-4-hydroxyphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(3,5-difluoro-4-hydroxyphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-(3,5-difluoro-4-hydroxyphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethylpyrazole-4-carbaldehyde is CCc1nn(-c2cc(F)c(O)c(F)c2)c(-c2c(C)noc2C)c1C=O.
What is the InChIKey of 1-(3,5-difluoro-4-hydroxyphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethylpyrazole-4-carbaldehyde?
The InChIKey is AGLZHUOEMFGGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O3/c1-4-14-11(7-23)16(15-8(2)21-25-9(15)3)22(20-14)10-5-12(18)17(24)13(19)6-10/h5-7,24H,4H2,1-3H3.
What are the key properties of 1-(3,5-difluoro-4-hydroxyphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethylpyrazole-4-carbaldehyde?
1-(3,5-difluoro-4-hydroxyphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethylpyrazole-4-carbaldehyde has a molecular weight of 347.32 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluoro-4-hydroxyphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 88851057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).