3-butyl-4-chloro-1-(2,2,2-trifluoroethyl)pyrazole

C9H12ClF3N2 — CID 174774861

IUPAC3-butyl-4-chloro-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCCCCc1nn(CC(F)(F)F)cc1Cl
InChIInChI=1S/C9H12ClF3N2/c1-2-3-4-8-7(10)5-15(14-8)6-9(11,12)13/h5H,2-4,6H2,1H3
InChIKeyARTKDYHPQRYTAT-UHFFFAOYSA-N
MW240.66 g/mol
LogP3.44
Rot. Bonds4

About 3-butyl-4-chloro-1-(2,2,2-trifluoroethyl)pyrazole

3-butyl-4-chloro-1-(2,2,2-trifluoroethyl)pyrazole (PubChem CID 174774861) has the molecular formula C9H12ClF3N2 and a molecular weight of 240.66 g/mol. Its IUPAC name is 3-butyl-4-chloro-1-(2,2,2-trifluoroethyl)pyrazole.

Molecular Properties

Compound Name3-butyl-4-chloro-1-(2,2,2-trifluoroethyl)pyrazole
PubChem CID174774861
Molecular FormulaC9H12ClF3N2
Molecular Weight240.66 g/mol
Exact Mass240.06
IUPAC Name3-butyl-4-chloro-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCCCCc1nn(CC(F)(F)F)cc1Cl
InChIInChI=1S/C9H12ClF3N2/c1-2-3-4-8-7(10)5-15(14-8)6-9(11,12)13/h5H,2-4,6H2,1H3
InChIKeyARTKDYHPQRYTAT-UHFFFAOYSA-N
XLogP3.44
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.66
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyl-4-methyl-1-(2,2,2-trifluoroethyl)pyrazole
CID 126670967
4-chloro-3-(chloromethyl)-1-ethylpyrazole
CID 90480914
2-butyl-3-chloro-5-(trifluoromethyl)pyridine
CID 68842183
3,4-dibutyl-1-methylpyrazole
CID 57481981
3-amino-N-butyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
CID 146680580
ethane;4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbonitrile
CID 169218001
3-(4-chloro-1-methylpyrazol-3-yl)propan-1-amine
CID 55267157
1-(2,2,2-trifluoroethyl)pyrazole-3,4-diamine
CID 66509522
3-chloro-N-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
CID 170255025
4-methyl-3-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole
CID 126670985
3-cyclopropyl-4-ethyl-1-(2,2,2-trifluoroethyl)pyrazole
CID 162615531
N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]butan-1-amine;hydrochloride
CID 126964946

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-chloro-1-(2,2,2-trifluoroethyl)pyrazole?
The IUPAC name of 3-butyl-4-chloro-1-(2,2,2-trifluoroethyl)pyrazole (CID 174774861) is 3-butyl-4-chloro-1-(2,2,2-trifluoroethyl)pyrazole.
What is the SMILES notation for 3-butyl-4-chloro-1-(2,2,2-trifluoroethyl)pyrazole?
The canonical SMILES for 3-butyl-4-chloro-1-(2,2,2-trifluoroethyl)pyrazole is CCCCc1nn(CC(F)(F)F)cc1Cl.
What is the InChIKey of 3-butyl-4-chloro-1-(2,2,2-trifluoroethyl)pyrazole?
The InChIKey is ARTKDYHPQRYTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClF3N2/c1-2-3-4-8-7(10)5-15(14-8)6-9(11,12)13/h5H,2-4,6H2,1H3.
What are the key properties of 3-butyl-4-chloro-1-(2,2,2-trifluoroethyl)pyrazole?
3-butyl-4-chloro-1-(2,2,2-trifluoroethyl)pyrazole has a molecular weight of 240.66 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-chloro-1-(2,2,2-trifluoroethyl)pyrazole is sourced from PubChem (CID 174774861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).