1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazole-4-carbaldehyde

C12H9F3N2O2 — CID 2775493

IUPAC1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCn1nc(C(F)(F)F)c(C=O)c1Oc1ccccc1
InChIInChI=1S/C12H9F3N2O2/c1-17-11(19-8-5-3-2-4-6-8)9(7-18)10(16-17)12(13,14)15/h2-7H,1H3
InChIKeyJDLPKSIFGPLXAU-UHFFFAOYSA-N
MW270.21 g/mol
LogP3.04
Rot. Bonds3

About 1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazole-4-carbaldehyde

1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazole-4-carbaldehyde (PubChem CID 2775493) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is 1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazole-4-carbaldehyde
PubChem CID2775493
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCn1nc(C(F)(F)F)c(C=O)c1Oc1ccccc1
InChIInChI=1S/C12H9F3N2O2/c1-17-11(19-8-5-3-2-4-6-8)9(7-18)10(16-17)12(13,14)15/h2-7H,1H3
InChIKeyJDLPKSIFGPLXAU-UHFFFAOYSA-N
XLogP3.04
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 53.04
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-methyl-5-phenoxy-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazole-4-carbaldehyde (CID 2775493) is 1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazole-4-carbaldehyde is Cn1nc(C(F)(F)F)c(C=O)c1Oc1ccccc1.
What is the InChIKey of 1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The InChIKey is JDLPKSIFGPLXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c1-17-11(19-8-5-3-2-4-6-8)9(7-18)10(16-17)12(13,14)15/h2-7H,1H3.
What are the key properties of 1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazole-4-carbaldehyde has a molecular weight of 270.21 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 2775493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).