1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carbaldehyde

C12H9F3N2O2 — CID 62727818

IUPAC1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carbaldehyde
SMILESO=Cc1cnn(Cc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)19-11-3-1-9(2-4-11)6-17-7-10(8-18)5-16-17/h1-5,7-8H,6H2
InChIKeyCUTRCELWYRKHKF-UHFFFAOYSA-N
MW270.21 g/mol
LogP2.64
Rot. Bonds4

About 1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carbaldehyde

1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carbaldehyde (PubChem CID 62727818) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is 1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carbaldehyde
PubChem CID62727818
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carbaldehyde
SMILESO=Cc1cnn(Cc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)19-11-3-1-9(2-4-11)6-17-7-10(8-18)5-16-17/h1-5,7-8H,6H2
InChIKeyCUTRCELWYRKHKF-UHFFFAOYSA-N
XLogP2.64
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carbaldehyde?
The IUPAC name of 1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carbaldehyde (CID 62727818) is 1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carbaldehyde?
The canonical SMILES for 1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carbaldehyde is O=Cc1cnn(Cc2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carbaldehyde?
The InChIKey is CUTRCELWYRKHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c13-12(14,15)19-11-3-1-9(2-4-11)6-17-7-10(8-18)5-16-17/h1-5,7-8H,6H2.
What are the key properties of 1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carbaldehyde?
1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carbaldehyde has a molecular weight of 270.21 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 62727818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).