1-pentan-3-yl-3-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde

C15H15F3N2O — CID 63750756

IUPAC1-pentan-3-yl-3-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde
SMILESCCC(CC)n1cc(C=O)c(-c2cc(F)c(F)c(F)c2)n1
InChIInChI=1S/C15H15F3N2O/c1-3-11(4-2)20-7-10(8-21)15(19-20)9-5-12(16)14(18)13(17)6-9/h5-8,11H,3-4H2,1-2H3
InChIKeyYZHAYGPELKVEJG-UHFFFAOYSA-N
MW296.29 g/mol
LogP4.14
Rot. Bonds5

About 1-pentan-3-yl-3-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde

1-pentan-3-yl-3-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde (PubChem CID 63750756) has the molecular formula C15H15F3N2O and a molecular weight of 296.29 g/mol. Its IUPAC name is 1-pentan-3-yl-3-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-pentan-3-yl-3-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde
PubChem CID63750756
Molecular FormulaC15H15F3N2O
Molecular Weight296.29 g/mol
Exact Mass296.11
IUPAC Name1-pentan-3-yl-3-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde
SMILESCCC(CC)n1cc(C=O)c(-c2cc(F)c(F)c(F)c2)n1
InChIInChI=1S/C15H15F3N2O/c1-3-11(4-2)20-7-10(8-21)15(19-20)9-5-12(16)14(18)13(17)6-9/h5-8,11H,3-4H2,1-2H3
InChIKeyYZHAYGPELKVEJG-UHFFFAOYSA-N
XLogP4.14
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-pentan-3-yl-3-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-pentan-3-yl-3-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde (CID 63750756) is 1-pentan-3-yl-3-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-pentan-3-yl-3-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-pentan-3-yl-3-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde is CCC(CC)n1cc(C=O)c(-c2cc(F)c(F)c(F)c2)n1.
What is the InChIKey of 1-pentan-3-yl-3-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde?
The InChIKey is YZHAYGPELKVEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O/c1-3-11(4-2)20-7-10(8-21)15(19-20)9-5-12(16)14(18)13(17)6-9/h5-8,11H,3-4H2,1-2H3.
What are the key properties of 1-pentan-3-yl-3-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde?
1-pentan-3-yl-3-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde has a molecular weight of 296.29 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentan-3-yl-3-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 63750756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).