5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde

C11H9F3N2O2 — CID 595422

IUPAC5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde
SMILESO=CN1N=C(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/h1-5,7,18H,6H2
InChIKeyIXNCCSWNJMPOHZ-UHFFFAOYSA-N
MW258.20 g/mol
LogP1.50
Rot. Bonds2

About 5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde

5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde (PubChem CID 595422) has the molecular formula C11H9F3N2O2 and a molecular weight of 258.20 g/mol. Its IUPAC name is 5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde.

Molecular Properties

Compound Name5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde
PubChem CID595422
Molecular FormulaC11H9F3N2O2
Molecular Weight258.20 g/mol
Exact Mass258.06
IUPAC Name5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde
SMILESO=CN1N=C(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/h1-5,7,18H,6H2
InChIKeyIXNCCSWNJMPOHZ-UHFFFAOYSA-N
XLogP1.50
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-hydroxy-3-phenyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-1-carboxylate
CID 2933270
5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxylic acid ethyl ester
CID 3152310
3-(4-Ethyl-phenyl)-5-hydroxy-5-trifluoromethyl-4,5-dihydro-pyrazole-1-carboxylic acid methyl ester
CID 3152320
cyclopropyl[5-hydroxy-5-(pentafluoroethyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]methanone
CID 3409093
cyclopropyl[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]methanone
CID 3147074
Cyclopropyl-[3-(4-fluoro-phenyl)-5-hydroxy-5-trifluoromethyl-4,5-dihydro-pyrazol-1-yl]-methanone
CID 3148316
ethyl 5-hydroxy-3-phenyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-1-carboxylate
CID 2869583
ethyl 5-(1,1-difluoroethyl)-5-hydroxy-3-phenyl-4,5-dihydro-1H-pyrazole-1-carboxylate
CID 2958784
1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one
CID 2869417
5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carbohydrazide
CID 21627591
5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxamide
CID 24888095
3-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-oxopropanenitrile
CID 2992284

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde?
The IUPAC name of 5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde (CID 595422) is 5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde.
What is the SMILES notation for 5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde?
The canonical SMILES for 5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde is O=CN1N=C(c2ccccc2)CC1(O)C(F)(F)F.
What is the InChIKey of 5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde?
The InChIKey is IXNCCSWNJMPOHZ-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/h1-5,7,18H,6H2.
What are the key properties of 5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde?
5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde has a molecular weight of 258.20 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde is sourced from PubChem (CID 595422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).