3-hydroxy-5-phenyl-3-(trifluoromethyl)-1H-pyrazole-2-carbaldehyde

C11H9F3N2O2 — CID 3479499

IUPAC3-hydroxy-5-phenyl-3-(trifluoromethyl)-1H-pyrazole-2-carbaldehyde
SMILESO=CN1NC(c2ccccc2)=CC1(O)C(F)(F)F
InChIInChI=1S/C11H9F3N2O2/c12-11(13,14)10(18)6-9(15-16(10)7-17)8-4-2-1-3-5-8/h1-7,15,18H
InChIKeyRJWWWVXVONHPJU-UHFFFAOYSA-N
MW258.20 g/mol
LogP1.25
Rot. Bonds2

About 3-hydroxy-5-phenyl-3-(trifluoromethyl)-1H-pyrazole-2-carbaldehyde

3-hydroxy-5-phenyl-3-(trifluoromethyl)-1H-pyrazole-2-carbaldehyde (PubChem CID 3479499) has the molecular formula C11H9F3N2O2 and a molecular weight of 258.20 g/mol. Its IUPAC name is 3-hydroxy-5-phenyl-3-(trifluoromethyl)-1H-pyrazole-2-carbaldehyde.

Molecular Properties

Compound Name3-hydroxy-5-phenyl-3-(trifluoromethyl)-1H-pyrazole-2-carbaldehyde
PubChem CID3479499
Molecular FormulaC11H9F3N2O2
Molecular Weight258.20 g/mol
Exact Mass258.06
IUPAC Name3-hydroxy-5-phenyl-3-(trifluoromethyl)-1H-pyrazole-2-carbaldehyde
SMILESO=CN1NC(c2ccccc2)=CC1(O)C(F)(F)F
InChIInChI=1S/C11H9F3N2O2/c12-11(13,14)10(18)6-9(15-16(10)7-17)8-4-2-1-3-5-8/h1-7,15,18H
InChIKeyRJWWWVXVONHPJU-UHFFFAOYSA-N
XLogP1.25
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(4-ethylphenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate
CID 3362294
1-[5-(4-fluorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]ethanone
CID 4249218
ethyl 5-(4-fluorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate
CID 4249219
5-Phenyl-3-(trifluoromethyl)-1,2-dihydropyrazol-3-ol
CID 4519188
ethyl 5-(4-ethylphenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate
CID 5100732
2-methyl-6-phenyl-3-(trifluoromethyl)-1H-pyridazin-5-ol
CID 134106923
5-phenyl-1H-triazole-2,3-dicarbaldehyde
CID 88788371

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-phenyl-3-(trifluoromethyl)-1H-pyrazole-2-carbaldehyde?
The IUPAC name of 3-hydroxy-5-phenyl-3-(trifluoromethyl)-1H-pyrazole-2-carbaldehyde (CID 3479499) is 3-hydroxy-5-phenyl-3-(trifluoromethyl)-1H-pyrazole-2-carbaldehyde.
What is the SMILES notation for 3-hydroxy-5-phenyl-3-(trifluoromethyl)-1H-pyrazole-2-carbaldehyde?
The canonical SMILES for 3-hydroxy-5-phenyl-3-(trifluoromethyl)-1H-pyrazole-2-carbaldehyde is O=CN1NC(c2ccccc2)=CC1(O)C(F)(F)F.
What is the InChIKey of 3-hydroxy-5-phenyl-3-(trifluoromethyl)-1H-pyrazole-2-carbaldehyde?
The InChIKey is RJWWWVXVONHPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O2/c12-11(13,14)10(18)6-9(15-16(10)7-17)8-4-2-1-3-5-8/h1-7,15,18H.
What are the key properties of 3-hydroxy-5-phenyl-3-(trifluoromethyl)-1H-pyrazole-2-carbaldehyde?
3-hydroxy-5-phenyl-3-(trifluoromethyl)-1H-pyrazole-2-carbaldehyde has a molecular weight of 258.20 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-phenyl-3-(trifluoromethyl)-1H-pyrazole-2-carbaldehyde is sourced from PubChem (CID 3479499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).