1-(2-methoxy-6-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde

C13H11F3N2O2 — CID 171826299

IUPAC1-(2-methoxy-6-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCOc1cccc(C)c1-n1cc(C=O)c(C(F)(F)F)n1
InChIInChI=1S/C13H11F3N2O2/c1-8-4-3-5-10(20-2)11(8)18-6-9(7-19)12(17-18)13(14,15)16/h3-7H,1-2H3
InChIKeyNYJTXUUBGWSSHS-UHFFFAOYSA-N
MW284.24 g/mol
LogP3.02
Rot. Bonds3

About 1-(2-methoxy-6-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde

1-(2-methoxy-6-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde (PubChem CID 171826299) has the molecular formula C13H11F3N2O2 and a molecular weight of 284.24 g/mol. Its IUPAC name is 1-(2-methoxy-6-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(2-methoxy-6-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
PubChem CID171826299
Molecular FormulaC13H11F3N2O2
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name1-(2-methoxy-6-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCOc1cccc(C)c1-n1cc(C=O)c(C(F)(F)F)n1
InChIInChI=1S/C13H11F3N2O2/c1-8-4-3-5-10(20-2)11(8)18-6-9(7-19)12(17-18)13(14,15)16/h3-7H,1-2H3
InChIKeyNYJTXUUBGWSSHS-UHFFFAOYSA-N
XLogP3.02
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 53.02
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-(2-methoxy-6-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-(2-methoxy-6-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde (CID 171826299) is 1-(2-methoxy-6-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(2-methoxy-6-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-(2-methoxy-6-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde is COc1cccc(C)c1-n1cc(C=O)c(C(F)(F)F)n1.
What is the InChIKey of 1-(2-methoxy-6-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The InChIKey is NYJTXUUBGWSSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2/c1-8-4-3-5-10(20-2)11(8)18-6-9(7-19)12(17-18)13(14,15)16/h3-7H,1-2H3.
What are the key properties of 1-(2-methoxy-6-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
1-(2-methoxy-6-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde has a molecular weight of 284.24 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-6-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 171826299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).