5-chloro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carbaldehyde

C7H4ClF5N2O — CID 130356888

IUPAC5-chloro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carbaldehyde
SMILESCn1nc(C(F)(F)C(F)(F)F)c(C=O)c1Cl
InChIInChI=1S/C7H4ClF5N2O/c1-15-5(8)3(2-16)4(14-15)6(9,10)7(11,12)13/h2H,1H3
InChIKeyGIDNEBUPFKMOEB-UHFFFAOYSA-N
MW262.56 g/mol
LogP2.54
Rot. Bonds2

About 5-chloro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carbaldehyde

5-chloro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carbaldehyde (PubChem CID 130356888) has the molecular formula C7H4ClF5N2O and a molecular weight of 262.56 g/mol. Its IUPAC name is 5-chloro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carbaldehyde
PubChem CID130356888
Molecular FormulaC7H4ClF5N2O
Molecular Weight262.56 g/mol
Exact Mass261.99
IUPAC Name5-chloro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carbaldehyde
SMILESCn1nc(C(F)(F)C(F)(F)F)c(C=O)c1Cl
InChIInChI=1S/C7H4ClF5N2O/c1-15-5(8)3(2-16)4(14-15)6(9,10)7(11,12)13/h2H,1H3
InChIKeyGIDNEBUPFKMOEB-UHFFFAOYSA-N
XLogP2.54
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.56
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carbaldehyde (CID 130356888) is 5-chloro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carbaldehyde is Cn1nc(C(F)(F)C(F)(F)F)c(C=O)c1Cl.
What is the InChIKey of 5-chloro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carbaldehyde?
The InChIKey is GIDNEBUPFKMOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClF5N2O/c1-15-5(8)3(2-16)4(14-15)6(9,10)7(11,12)13/h2H,1H3.
What are the key properties of 5-chloro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carbaldehyde?
5-chloro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carbaldehyde has a molecular weight of 262.56 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 130356888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).