3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzaldehyde

C12H9F3N2O — CID 172651268

IUPAC3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzaldehyde
SMILESCn1cc(-c2cccc(C=O)c2)c(C(F)(F)F)n1
InChIInChI=1S/C12H9F3N2O/c1-17-6-10(11(16-17)12(13,14)15)9-4-2-3-8(5-9)7-18/h2-7H,1H3
InChIKeyLKVYZMNOLSCUJQ-UHFFFAOYSA-N
MW254.21 g/mol
LogP2.92
Rot. Bonds2

About 3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzaldehyde

3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzaldehyde (PubChem CID 172651268) has the molecular formula C12H9F3N2O and a molecular weight of 254.21 g/mol. Its IUPAC name is 3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzaldehyde.

Molecular Properties

Compound Name3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzaldehyde
PubChem CID172651268
Molecular FormulaC12H9F3N2O
Molecular Weight254.21 g/mol
Exact Mass254.07
IUPAC Name3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzaldehyde
SMILESCn1cc(-c2cccc(C=O)c2)c(C(F)(F)F)n1
InChIInChI=1S/C12H9F3N2O/c1-17-6-10(11(16-17)12(13,14)15)9-4-2-3-8(5-9)7-18/h2-7H,1H3
InChIKeyLKVYZMNOLSCUJQ-UHFFFAOYSA-N
XLogP2.92
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 52.92
H-Bond Donors ≤ 50
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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzaldehyde?
The IUPAC name of 3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzaldehyde (CID 172651268) is 3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzaldehyde.
What is the SMILES notation for 3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzaldehyde?
The canonical SMILES for 3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzaldehyde is Cn1cc(-c2cccc(C=O)c2)c(C(F)(F)F)n1.
What is the InChIKey of 3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzaldehyde?
The InChIKey is LKVYZMNOLSCUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O/c1-17-6-10(11(16-17)12(13,14)15)9-4-2-3-8(5-9)7-18/h2-7H,1H3.
What are the key properties of 3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzaldehyde?
3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzaldehyde has a molecular weight of 254.21 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzaldehyde is sourced from PubChem (CID 172651268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).