1-octyl-5-(trifluoromethyl)pyrazole-3-carbaldehyde

C13H19F3N2O — CID 139674916

IUPAC1-octyl-5-(trifluoromethyl)pyrazole-3-carbaldehyde
SMILESCCCCCCCCn1nc(C=O)cc1C(F)(F)F
InChIInChI=1S/C13H19F3N2O/c1-2-3-4-5-6-7-8-18-12(13(14,15)16)9-11(10-19)17-18/h9-10H,2-8H2,1H3
InChIKeyYVABVRSYFWBIBZ-UHFFFAOYSA-N
MW276.30 g/mol
LogP4.07
Rot. Bonds8

About 1-octyl-5-(trifluoromethyl)pyrazole-3-carbaldehyde

1-octyl-5-(trifluoromethyl)pyrazole-3-carbaldehyde (PubChem CID 139674916) has the molecular formula C13H19F3N2O and a molecular weight of 276.30 g/mol. Its IUPAC name is 1-octyl-5-(trifluoromethyl)pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name1-octyl-5-(trifluoromethyl)pyrazole-3-carbaldehyde
PubChem CID139674916
Molecular FormulaC13H19F3N2O
Molecular Weight276.30 g/mol
Exact Mass276.14
IUPAC Name1-octyl-5-(trifluoromethyl)pyrazole-3-carbaldehyde
SMILESCCCCCCCCn1nc(C=O)cc1C(F)(F)F
InChIInChI=1S/C13H19F3N2O/c1-2-3-4-5-6-7-8-18-12(13(14,15)16)9-11(10-19)17-18/h9-10H,2-8H2,1H3
InChIKeyYVABVRSYFWBIBZ-UHFFFAOYSA-N
XLogP4.07
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-octyl-5-(trifluoromethyl)pyrazole-3-carbaldehyde?
The IUPAC name of 1-octyl-5-(trifluoromethyl)pyrazole-3-carbaldehyde (CID 139674916) is 1-octyl-5-(trifluoromethyl)pyrazole-3-carbaldehyde.
What is the SMILES notation for 1-octyl-5-(trifluoromethyl)pyrazole-3-carbaldehyde?
The canonical SMILES for 1-octyl-5-(trifluoromethyl)pyrazole-3-carbaldehyde is CCCCCCCCn1nc(C=O)cc1C(F)(F)F.
What is the InChIKey of 1-octyl-5-(trifluoromethyl)pyrazole-3-carbaldehyde?
The InChIKey is YVABVRSYFWBIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O/c1-2-3-4-5-6-7-8-18-12(13(14,15)16)9-11(10-19)17-18/h9-10H,2-8H2,1H3.
What are the key properties of 1-octyl-5-(trifluoromethyl)pyrazole-3-carbaldehyde?
1-octyl-5-(trifluoromethyl)pyrazole-3-carbaldehyde has a molecular weight of 276.30 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-5-(trifluoromethyl)pyrazole-3-carbaldehyde is sourced from PubChem (CID 139674916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).