3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole

C9H13F3N2 — CID 115518541

IUPAC3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole
SMILESCc1cc(C)n(CCCC(F)(F)F)n1
InChIInChI=1S/C9H13F3N2/c1-7-6-8(2)14(13-7)5-3-4-9(10,11)12/h6H,3-5H2,1-2H3
InChIKeyMJGRRUSSXMLNRQ-UHFFFAOYSA-N
MW206.21 g/mol
LogP2.84
Rot. Bonds3

About 3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole

3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole (PubChem CID 115518541) has the molecular formula C9H13F3N2 and a molecular weight of 206.21 g/mol. Its IUPAC name is 3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole.

Molecular Properties

Compound Name3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole
PubChem CID115518541
Molecular FormulaC9H13F3N2
Molecular Weight206.21 g/mol
Exact Mass206.10
IUPAC Name3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole
SMILESCc1cc(C)n(CCCC(F)(F)F)n1
InChIInChI=1S/C9H13F3N2/c1-7-6-8(2)14(13-7)5-3-4-9(10,11)12/h6H,3-5H2,1-2H3
InChIKeyMJGRRUSSXMLNRQ-UHFFFAOYSA-N
XLogP2.84
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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5-(3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentan-1-ol
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N-tert-butyl-5-(3,5-dimethylpyrazol-1-yl)pentan-1-amine
CID 62449266
3,5-dimethyl-1-(3-methylbutyl)pyrazole
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4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine
CID 139944590
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19534766
1-ethyl-3,5-dimethylpyrazole
CID 565993
1-(2-ethyl-5-methylpyrazol-3-yl)-5,5,5-trifluoropentan-1-amine
CID 105174400
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CID 20774327
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CID 64809852

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole?
The IUPAC name of 3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole (CID 115518541) is 3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole.
What is the SMILES notation for 3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole?
The canonical SMILES for 3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole is Cc1cc(C)n(CCCC(F)(F)F)n1.
What is the InChIKey of 3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole?
The InChIKey is MJGRRUSSXMLNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2/c1-7-6-8(2)14(13-7)5-3-4-9(10,11)12/h6H,3-5H2,1-2H3.
What are the key properties of 3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole?
3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole has a molecular weight of 206.21 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole is sourced from PubChem (CID 115518541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).