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

C11H8ClF3N2O2 — CID 671730

IUPAC(5S)-5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde
SMILESO=CN1N=C(C(F)(F)F)C[C@]1(O)c1ccc(Cl)cc1
InChIInChI=1S/C11H8ClF3N2O2/c12-8-3-1-7(2-4-8)10(19)5-9(11(13,14)15)16-17(10)6-18/h1-4,6,19H,5H2/t10-/m0/s1
InChIKeyYDFBOXCMQJLKGU-JTQLQIEISA-N
MW292.64 g/mol
LogP2.27
Rot. Bonds2

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

(5S)-5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde (PubChem CID 671730) has the molecular formula C11H8ClF3N2O2 and a molecular weight of 292.64 g/mol. Its IUPAC name is (5S)-5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde.

Molecular Properties

Compound Name(5S)-5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde
PubChem CID671730
Molecular FormulaC11H8ClF3N2O2
Molecular Weight292.64 g/mol
Exact Mass292.02
IUPAC Name(5S)-5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde
SMILESO=CN1N=C(C(F)(F)F)C[C@]1(O)c1ccc(Cl)cc1
InChIInChI=1S/C11H8ClF3N2O2/c12-8-3-1-7(2-4-8)10(19)5-9(11(13,14)15)16-17(10)6-18/h1-4,6,19H,5H2/t10-/m0/s1
InChIKeyYDFBOXCMQJLKGU-JTQLQIEISA-N
XLogP2.27
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 ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde?
The IUPAC name of (5S)-5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde (CID 671730) is (5S)-5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde.
What is the SMILES notation for (5S)-5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde?
The canonical SMILES for (5S)-5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde is O=CN1N=C(C(F)(F)F)C[C@]1(O)c1ccc(Cl)cc1.
What is the InChIKey of (5S)-5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde?
The InChIKey is YDFBOXCMQJLKGU-JTQLQIEISA-N. The full InChI is InChI=1S/C11H8ClF3N2O2/c12-8-3-1-7(2-4-8)10(19)5-9(11(13,14)15)16-17(10)6-18/h1-4,6,19H,5H2/t10-/m0/s1.
What are the key properties of (5S)-5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde?
(5S)-5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde has a molecular weight of 292.64 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde is sourced from PubChem (CID 671730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).