5-(2-butylheptyl)-1-methyl-3-(trifluoromethyl)pyrazole

C16H27F3N2 — CID 146203698

IUPAC5-(2-butylheptyl)-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCCCCCC(CCCC)Cc1cc(C(F)(F)F)nn1C
InChIInChI=1S/C16H27F3N2/c1-4-6-8-10-13(9-7-5-2)11-14-12-15(16(17,18)19)20-21(14)3/h12-13H,4-11H2,1-3H3
InChIKeyQBKRFHQCVGFRDO-UHFFFAOYSA-N
MW304.40 g/mol
LogP5.37
Rot. Bonds9

About 5-(2-butylheptyl)-1-methyl-3-(trifluoromethyl)pyrazole

5-(2-butylheptyl)-1-methyl-3-(trifluoromethyl)pyrazole (PubChem CID 146203698) has the molecular formula C16H27F3N2 and a molecular weight of 304.40 g/mol. Its IUPAC name is 5-(2-butylheptyl)-1-methyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-(2-butylheptyl)-1-methyl-3-(trifluoromethyl)pyrazole
PubChem CID146203698
Molecular FormulaC16H27F3N2
Molecular Weight304.40 g/mol
Exact Mass304.21
IUPAC Name5-(2-butylheptyl)-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCCCCCC(CCCC)Cc1cc(C(F)(F)F)nn1C
InChIInChI=1S/C16H27F3N2/c1-4-6-8-10-13(9-7-5-2)11-14-12-15(16(17,18)19)20-21(14)3/h12-13H,4-11H2,1-3H3
InChIKeyQBKRFHQCVGFRDO-UHFFFAOYSA-N
XLogP5.37
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.40
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-5-tridecan-7-yl-3-(trifluoromethyl)pyrazole
CID 167093867
1-(3-ethyl-1-methylpyrazol-5-yl)undecan-2-amine
CID 104999148
1-(2,5-dimethylpyrazol-3-yl)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]methanamine
CID 122166754
3-ethoxy-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]propan-1-amine
CID 122166315
1-(3-ethyl-1-methylpyrazol-5-yl)decan-2-ol
CID 115813546
1-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-3-amine;hydrochloride
CID 126967785
4-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-octan-2-ylpyridazin-3-amine
CID 175011615
1-(2,5-dimethylpyrazol-3-yl)-N-methylundecan-2-amine
CID 104996240
N-butyl-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19480290
1-pentyl-3-(trifluoromethyl)pyrazole-5-carbaldehyde
CID 139675345
N-ethyl-1-(3-ethyl-1-methylpyrazol-5-yl)nonan-2-amine
CID 104999295
2-ethyl-N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]hexan-1-amine
CID 114004597

Frequently Asked Questions

What is the IUPAC name of 5-(2-butylheptyl)-1-methyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-(2-butylheptyl)-1-methyl-3-(trifluoromethyl)pyrazole (CID 146203698) is 5-(2-butylheptyl)-1-methyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-(2-butylheptyl)-1-methyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-(2-butylheptyl)-1-methyl-3-(trifluoromethyl)pyrazole is CCCCCC(CCCC)Cc1cc(C(F)(F)F)nn1C.
What is the InChIKey of 5-(2-butylheptyl)-1-methyl-3-(trifluoromethyl)pyrazole?
The InChIKey is QBKRFHQCVGFRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3N2/c1-4-6-8-10-13(9-7-5-2)11-14-12-15(16(17,18)19)20-21(14)3/h12-13H,4-11H2,1-3H3.
What are the key properties of 5-(2-butylheptyl)-1-methyl-3-(trifluoromethyl)pyrazole?
5-(2-butylheptyl)-1-methyl-3-(trifluoromethyl)pyrazole has a molecular weight of 304.40 g/mol, XLogP of 5.37, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-butylheptyl)-1-methyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 146203698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).