5-pentyl-4-prop-2-enyl-3-(trifluoromethyl)-1H-pyrazole

C12H17F3N2 — CID 67645115

IUPAC5-pentyl-4-prop-2-enyl-3-(trifluoromethyl)-1H-pyrazole
SMILESC=CCc1c(C(F)(F)F)n[nH]c1CCCCC
InChIInChI=1S/C12H17F3N2/c1-3-5-6-8-10-9(7-4-2)11(17-16-10)12(13,14)15/h4H,2-3,5-8H2,1H3,(H,16,17)
InChIKeyRTZKLOOFINQBQO-UHFFFAOYSA-N
MW246.28 g/mol
LogP3.89
Rot. Bonds6

About 5-pentyl-4-prop-2-enyl-3-(trifluoromethyl)-1H-pyrazole

5-pentyl-4-prop-2-enyl-3-(trifluoromethyl)-1H-pyrazole (PubChem CID 67645115) has the molecular formula C12H17F3N2 and a molecular weight of 246.28 g/mol. Its IUPAC name is 5-pentyl-4-prop-2-enyl-3-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name5-pentyl-4-prop-2-enyl-3-(trifluoromethyl)-1H-pyrazole
PubChem CID67645115
Molecular FormulaC12H17F3N2
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC Name5-pentyl-4-prop-2-enyl-3-(trifluoromethyl)-1H-pyrazole
SMILESC=CCc1c(C(F)(F)F)n[nH]c1CCCCC
InChIInChI=1S/C12H17F3N2/c1-3-5-6-8-10-9(7-4-2)11(17-16-10)12(13,14)15/h4H,2-3,5-8H2,1H3,(H,16,17)
InChIKeyRTZKLOOFINQBQO-UHFFFAOYSA-N
XLogP3.89
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-pentyl-4-prop-2-enyl-3-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 5-pentyl-4-prop-2-enyl-3-(trifluoromethyl)-1H-pyrazole (CID 67645115) is 5-pentyl-4-prop-2-enyl-3-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 5-pentyl-4-prop-2-enyl-3-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 5-pentyl-4-prop-2-enyl-3-(trifluoromethyl)-1H-pyrazole is C=CCc1c(C(F)(F)F)n[nH]c1CCCCC.
What is the InChIKey of 5-pentyl-4-prop-2-enyl-3-(trifluoromethyl)-1H-pyrazole?
The InChIKey is RTZKLOOFINQBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2/c1-3-5-6-8-10-9(7-4-2)11(17-16-10)12(13,14)15/h4H,2-3,5-8H2,1H3,(H,16,17).
What are the key properties of 5-pentyl-4-prop-2-enyl-3-(trifluoromethyl)-1H-pyrazole?
5-pentyl-4-prop-2-enyl-3-(trifluoromethyl)-1H-pyrazole has a molecular weight of 246.28 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentyl-4-prop-2-enyl-3-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 67645115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).