2-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbaldehyde

C12H9F3N2O2 — CID 118538263

IUPAC2-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbaldehyde
SMILESCn1[nH]c(-c2ccc(C(F)(F)F)cc2)c(C=O)c1=O
InChIInChI=1S/C12H9F3N2O2/c1-17-11(19)9(6-18)10(16-17)7-2-4-8(5-3-7)12(13,14)15/h2-6,16H,1H3
InChIKeyJYYJJFTWUVWOIN-UHFFFAOYSA-N
MW270.21 g/mol
LogP2.21
Rot. Bonds2

About 2-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbaldehyde

2-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbaldehyde (PubChem CID 118538263) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is 2-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name2-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbaldehyde
PubChem CID118538263
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name2-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbaldehyde
SMILESCn1[nH]c(-c2ccc(C(F)(F)F)cc2)c(C=O)c1=O
InChIInChI=1S/C12H9F3N2O2/c1-17-11(19)9(6-18)10(16-17)7-2-4-8(5-3-7)12(13,14)15/h2-6,16H,1H3
InChIKeyJYYJJFTWUVWOIN-UHFFFAOYSA-N
XLogP2.21
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 52.21
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 2-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 2-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbaldehyde (CID 118538263) is 2-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 2-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 2-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbaldehyde is Cn1[nH]c(-c2ccc(C(F)(F)F)cc2)c(C=O)c1=O.
What is the InChIKey of 2-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbaldehyde?
The InChIKey is JYYJJFTWUVWOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c1-17-11(19)9(6-18)10(16-17)7-2-4-8(5-3-7)12(13,14)15/h2-6,16H,1H3.
What are the key properties of 2-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbaldehyde?
2-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbaldehyde has a molecular weight of 270.21 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 118538263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).