1-tert-butyl-5-(2,4,5-trifluorophenyl)pyrazole-4-carbaldehyde

C14H13F3N2O — CID 58140222

IUPAC1-tert-butyl-5-(2,4,5-trifluorophenyl)pyrazole-4-carbaldehyde
SMILESCC(C)(C)n1ncc(C=O)c1-c1cc(F)c(F)cc1F
InChIInChI=1S/C14H13F3N2O/c1-14(2,3)19-13(8(7-20)6-18-19)9-4-11(16)12(17)5-10(9)15/h4-7H,1-3H3
InChIKeyGGJHLNFULICPTM-UHFFFAOYSA-N
MW282.27 g/mol
LogP3.53
Rot. Bonds2

About 1-tert-butyl-5-(2,4,5-trifluorophenyl)pyrazole-4-carbaldehyde

1-tert-butyl-5-(2,4,5-trifluorophenyl)pyrazole-4-carbaldehyde (PubChem CID 58140222) has the molecular formula C14H13F3N2O and a molecular weight of 282.27 g/mol. Its IUPAC name is 1-tert-butyl-5-(2,4,5-trifluorophenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-tert-butyl-5-(2,4,5-trifluorophenyl)pyrazole-4-carbaldehyde
PubChem CID58140222
Molecular FormulaC14H13F3N2O
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name1-tert-butyl-5-(2,4,5-trifluorophenyl)pyrazole-4-carbaldehyde
SMILESCC(C)(C)n1ncc(C=O)c1-c1cc(F)c(F)cc1F
InChIInChI=1S/C14H13F3N2O/c1-14(2,3)19-13(8(7-20)6-18-19)9-4-11(16)12(17)5-10(9)15/h4-7H,1-3H3
InChIKeyGGJHLNFULICPTM-UHFFFAOYSA-N
XLogP3.53
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-(2,4,5-trifluorophenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-tert-butyl-5-(2,4,5-trifluorophenyl)pyrazole-4-carbaldehyde (CID 58140222) is 1-tert-butyl-5-(2,4,5-trifluorophenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-tert-butyl-5-(2,4,5-trifluorophenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-tert-butyl-5-(2,4,5-trifluorophenyl)pyrazole-4-carbaldehyde is CC(C)(C)n1ncc(C=O)c1-c1cc(F)c(F)cc1F.
What is the InChIKey of 1-tert-butyl-5-(2,4,5-trifluorophenyl)pyrazole-4-carbaldehyde?
The InChIKey is GGJHLNFULICPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O/c1-14(2,3)19-13(8(7-20)6-18-19)9-4-11(16)12(17)5-10(9)15/h4-7H,1-3H3.
What are the key properties of 1-tert-butyl-5-(2,4,5-trifluorophenyl)pyrazole-4-carbaldehyde?
1-tert-butyl-5-(2,4,5-trifluorophenyl)pyrazole-4-carbaldehyde has a molecular weight of 282.27 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-(2,4,5-trifluorophenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 58140222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).