3-cyclopentyl-1-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde

C15H13F3N2O — CID 79204327

IUPAC3-cyclopentyl-1-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2cc(F)c(F)c(F)c2)nc1C1CCCC1
InChIInChI=1S/C15H13F3N2O/c16-12-5-11(6-13(17)14(12)18)20-7-10(8-21)15(19-20)9-3-1-2-4-9/h5-9H,1-4H2
InChIKeyBBPOSMFQHCWNRN-UHFFFAOYSA-N
MW294.28 g/mol
LogP3.76
Rot. Bonds3

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

3-cyclopentyl-1-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde (PubChem CID 79204327) has the molecular formula C15H13F3N2O and a molecular weight of 294.28 g/mol. Its IUPAC name is 3-cyclopentyl-1-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-cyclopentyl-1-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde
PubChem CID79204327
Molecular FormulaC15H13F3N2O
Molecular Weight294.28 g/mol
Exact Mass294.10
IUPAC Name3-cyclopentyl-1-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2cc(F)c(F)c(F)c2)nc1C1CCCC1
InChIInChI=1S/C15H13F3N2O/c16-12-5-11(6-13(17)14(12)18)20-7-10(8-21)15(19-20)9-3-1-2-4-9/h5-9H,1-4H2
InChIKeyBBPOSMFQHCWNRN-UHFFFAOYSA-N
XLogP3.76
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 53.76
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 3-cyclopentyl-1-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 3-cyclopentyl-1-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde (CID 79204327) is 3-cyclopentyl-1-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-cyclopentyl-1-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-cyclopentyl-1-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde is O=Cc1cn(-c2cc(F)c(F)c(F)c2)nc1C1CCCC1.
What is the InChIKey of 3-cyclopentyl-1-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde?
The InChIKey is BBPOSMFQHCWNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O/c16-12-5-11(6-13(17)14(12)18)20-7-10(8-21)15(19-20)9-3-1-2-4-9/h5-9H,1-4H2.
What are the key properties of 3-cyclopentyl-1-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde?
3-cyclopentyl-1-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde has a molecular weight of 294.28 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-1-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 79204327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).