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

C11H8BrF3N2O2 — CID 3951734

IUPAC3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde
SMILESO=CN1N=C(c2ccc(Br)cc2)CC1(O)C(F)(F)F
InChIInChI=1S/C11H8BrF3N2O2/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
InChIKeyVJOTZUBCPGEREC-UHFFFAOYSA-N
MW337.10 g/mol
LogP2.27
Rot. Bonds2

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

3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde (PubChem CID 3951734) has the molecular formula C11H8BrF3N2O2 and a molecular weight of 337.10 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde
PubChem CID3951734
Molecular FormulaC11H8BrF3N2O2
Molecular Weight337.10 g/mol
Exact Mass335.97
IUPAC Name3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde
SMILESO=CN1N=C(c2ccc(Br)cc2)CC1(O)C(F)(F)F
InChIInChI=1S/C11H8BrF3N2O2/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
InChIKeyVJOTZUBCPGEREC-UHFFFAOYSA-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 ≤ 500337.10
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 3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde?
The IUPAC name of 3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde (CID 3951734) is 3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde.
What is the SMILES notation for 3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde?
The canonical SMILES for 3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde is O=CN1N=C(c2ccc(Br)cc2)CC1(O)C(F)(F)F.
What is the InChIKey of 3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde?
The InChIKey is VJOTZUBCPGEREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF3N2O2/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.
What are the key properties of 3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde?
3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde has a molecular weight of 337.10 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 3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde is sourced from PubChem (CID 3951734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).