5-chloro-1-propan-2-yl-3-(trifluoromethyl)pyrazole-4-carbaldehyde

C8H8ClF3N2O — CID 61265094

IUPAC5-chloro-1-propan-2-yl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCC(C)n1nc(C(F)(F)F)c(C=O)c1Cl
InChIInChI=1S/C8H8ClF3N2O/c1-4(2)14-7(9)5(3-15)6(13-14)8(10,11)12/h3-4H,1-2H3
InChIKeyZFKAYJHJGDAMPV-UHFFFAOYSA-N
MW240.61 g/mol
LogP2.95
Rot. Bonds2

About 5-chloro-1-propan-2-yl-3-(trifluoromethyl)pyrazole-4-carbaldehyde

5-chloro-1-propan-2-yl-3-(trifluoromethyl)pyrazole-4-carbaldehyde (PubChem CID 61265094) has the molecular formula C8H8ClF3N2O and a molecular weight of 240.61 g/mol. Its IUPAC name is 5-chloro-1-propan-2-yl-3-(trifluoromethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-1-propan-2-yl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
PubChem CID61265094
Molecular FormulaC8H8ClF3N2O
Molecular Weight240.61 g/mol
Exact Mass240.03
IUPAC Name5-chloro-1-propan-2-yl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCC(C)n1nc(C(F)(F)F)c(C=O)c1Cl
InChIInChI=1S/C8H8ClF3N2O/c1-4(2)14-7(9)5(3-15)6(13-14)8(10,11)12/h3-4H,1-2H3
InChIKeyZFKAYJHJGDAMPV-UHFFFAOYSA-N
XLogP2.95
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.61
LogP ≤ 52.95
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 5-chloro-1-propan-2-yl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-1-propan-2-yl-3-(trifluoromethyl)pyrazole-4-carbaldehyde (CID 61265094) is 5-chloro-1-propan-2-yl-3-(trifluoromethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-1-propan-2-yl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-1-propan-2-yl-3-(trifluoromethyl)pyrazole-4-carbaldehyde is CC(C)n1nc(C(F)(F)F)c(C=O)c1Cl.
What is the InChIKey of 5-chloro-1-propan-2-yl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The InChIKey is ZFKAYJHJGDAMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF3N2O/c1-4(2)14-7(9)5(3-15)6(13-14)8(10,11)12/h3-4H,1-2H3.
What are the key properties of 5-chloro-1-propan-2-yl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
5-chloro-1-propan-2-yl-3-(trifluoromethyl)pyrazole-4-carbaldehyde has a molecular weight of 240.61 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-propan-2-yl-3-(trifluoromethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 61265094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).