3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal

C8H8ClF3N2O — CID 143493861

IUPAC3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal
SMILESCc1c(Cl)c(C(F)(F)F)nn1CCC=O
InChIInChI=1S/C8H8ClF3N2O/c1-5-6(9)7(8(10,11)12)13-14(5)3-2-4-15/h4H,2-3H2,1H3
InChIKeyUEZGIYRGMHZFFD-UHFFFAOYSA-N
MW240.61 g/mol
LogP2.45
Rot. Bonds3

About 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal

3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal (PubChem CID 143493861) has the molecular formula C8H8ClF3N2O and a molecular weight of 240.61 g/mol. Its IUPAC name is 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal.

Molecular Properties

Compound Name3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal
PubChem CID143493861
Molecular FormulaC8H8ClF3N2O
Molecular Weight240.61 g/mol
Exact Mass240.03
IUPAC Name3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal
SMILESCc1c(Cl)c(C(F)(F)F)nn1CCC=O
InChIInChI=1S/C8H8ClF3N2O/c1-5-6(9)7(8(10,11)12)13-14(5)3-2-4-15/h4H,2-3H2,1H3
InChIKeyUEZGIYRGMHZFFD-UHFFFAOYSA-N
XLogP2.45
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.61
LogP ≤ 52.45
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-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal?
The IUPAC name of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal (CID 143493861) is 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal.
What is the SMILES notation for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal?
The canonical SMILES for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal is Cc1c(Cl)c(C(F)(F)F)nn1CCC=O.
What is the InChIKey of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal?
The InChIKey is UEZGIYRGMHZFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF3N2O/c1-5-6(9)7(8(10,11)12)13-14(5)3-2-4-15/h4H,2-3H2,1H3.
What are the key properties of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal?
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal has a molecular weight of 240.61 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal is sourced from PubChem (CID 143493861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).