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

C11H8ClF3N2O2 — CID 873095

IUPAC(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde
SMILESO=CN1N=C(c2ccc(Cl)cc2)C[C@@]1(O)C(F)(F)F
InChIInChI=1S/C11H8ClF3N2O2/c12-8-3-1-7(2-4-8)9-5-10(19,11(13,14)15)17(6-18)16-9/h1-4,6,19H,5H2/t10-/m1/s1
InChIKeyVPOJNFLUEXZBDU-SNVBAGLBSA-N
MW292.64 g/mol
LogP2.16
Rot. Bonds2

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

(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde (PubChem CID 873095) has the molecular formula C11H8ClF3N2O2 and a molecular weight of 292.64 g/mol. Its IUPAC name is (5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde.

Molecular Properties

Compound Name(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde
PubChem CID873095
Molecular FormulaC11H8ClF3N2O2
Molecular Weight292.64 g/mol
Exact Mass292.02
IUPAC Name(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde
SMILESO=CN1N=C(c2ccc(Cl)cc2)C[C@@]1(O)C(F)(F)F
InChIInChI=1S/C11H8ClF3N2O2/c12-8-3-1-7(2-4-8)9-5-10(19,11(13,14)15)17(6-18)16-9/h1-4,6,19H,5H2/t10-/m1/s1
InChIKeyVPOJNFLUEXZBDU-SNVBAGLBSA-N
XLogP2.16
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.64
LogP ≤ 52.16
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

3-(4-chlorophenyl)-1-(cyclopropylcarbonyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 4577003
3-(4-chlorophenyl)-1-(3-phenylpropanoyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2884538
3-(4-chlorophenyl)-1-(phenylacetyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2884596
3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxamide
CID 2921719
5-Hydroxy-3-phenyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-1-carbaldehyde
CID 595422
5-(4-Chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-2-pyrazolinecarbaldehyde
CID 3937927
3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde
CID 2858517
3-(4-chlorophenyl)-1-(4-phenylbutanoyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 15997514
tert-butyl 3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-1-carboxylate
CID 2881851
ethyl 3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-1-carboxylate
CID 3152311
methyl 3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
CID 46198282
5-(4-Chloro-2-fluorophenyl)-2-methyl-3,4-dihydropyrazol-3-ol
CID 91603405

Frequently Asked Questions

What is the IUPAC name of (5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde?
The IUPAC name of (5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde (CID 873095) is (5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde.
What is the SMILES notation for (5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde?
The canonical SMILES for (5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde is O=CN1N=C(c2ccc(Cl)cc2)C[C@@]1(O)C(F)(F)F.
What is the InChIKey of (5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde?
The InChIKey is VPOJNFLUEXZBDU-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H8ClF3N2O2/c12-8-3-1-7(2-4-8)9-5-10(19,11(13,14)15)17(6-18)16-9/h1-4,6,19H,5H2/t10-/m1/s1.
What are the key properties of (5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde?
(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde has a molecular weight of 292.64 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde is sourced from PubChem (CID 873095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).