1-methyl-4-(3-methylheptan-4-yl)-3-(trifluoromethyl)pyrazole

C13H21F3N2 — CID 123746245

IUPAC1-methyl-4-(3-methylheptan-4-yl)-3-(trifluoromethyl)pyrazole
SMILESCCCC(c1cn(C)nc1C(F)(F)F)C(C)CC
InChIInChI=1S/C13H21F3N2/c1-5-7-10(9(3)6-2)11-8-18(4)17-12(11)13(14,15)16/h8-10H,5-7H2,1-4H3
InChIKeyWOJKEPSDKAHDTG-UHFFFAOYSA-N
MW262.32 g/mol
LogP4.37
Rot. Bonds5

About 1-methyl-4-(3-methylheptan-4-yl)-3-(trifluoromethyl)pyrazole

1-methyl-4-(3-methylheptan-4-yl)-3-(trifluoromethyl)pyrazole (PubChem CID 123746245) has the molecular formula C13H21F3N2 and a molecular weight of 262.32 g/mol. Its IUPAC name is 1-methyl-4-(3-methylheptan-4-yl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-methyl-4-(3-methylheptan-4-yl)-3-(trifluoromethyl)pyrazole
PubChem CID123746245
Molecular FormulaC13H21F3N2
Molecular Weight262.32 g/mol
Exact Mass262.17
IUPAC Name1-methyl-4-(3-methylheptan-4-yl)-3-(trifluoromethyl)pyrazole
SMILESCCCC(c1cn(C)nc1C(F)(F)F)C(C)CC
InChIInChI=1S/C13H21F3N2/c1-5-7-10(9(3)6-2)11-8-18(4)17-12(11)13(14,15)16/h8-10H,5-7H2,1-4H3
InChIKeyWOJKEPSDKAHDTG-UHFFFAOYSA-N
XLogP4.37
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1,3-dimethyl-1H-pyrazol-4-yl)propan-2-amine
CID 19585896
3-Cyclopropyl-4-ethynyl-1-methyl-1H-pyrazole
CID 66509541
4-(1,4-dimethyl-1H-pyrazol-5-yl)piperidine
CID 82600316
1-(Trifluoromethyl)-4,5,6,7-tetrahydroindazole
CID 91573377
2-Methyl-4,5,6,7-tetrahydro-2H-indazole
CID 21724025
[1-methyl-3-(propan-2-yl)-1H-pyrazol-4-yl]methanamine
CID 39869194
3-ethyl-4-ethynyl-1-methyl-1H-pyrazole
CID 104276778
5-cyclobutyl-4-ethynyl-1-methyl-1H-pyrazole
CID 155819433
[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl](methyl)amine dihydrochloride
CID 177800715
1-Tert-butyl-3-ethyl-4-(trifluoromethyl)pyrazole
CID 14175133
1-Tert-butyl-3-propan-2-yl-4-(trifluoromethyl)pyrazole
CID 14175134
1-ethyl-4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-5-methyl-1H-pyrazole
CID 800416

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(3-methylheptan-4-yl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-methyl-4-(3-methylheptan-4-yl)-3-(trifluoromethyl)pyrazole (CID 123746245) is 1-methyl-4-(3-methylheptan-4-yl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-methyl-4-(3-methylheptan-4-yl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-methyl-4-(3-methylheptan-4-yl)-3-(trifluoromethyl)pyrazole is CCCC(c1cn(C)nc1C(F)(F)F)C(C)CC.
What is the InChIKey of 1-methyl-4-(3-methylheptan-4-yl)-3-(trifluoromethyl)pyrazole?
The InChIKey is WOJKEPSDKAHDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2/c1-5-7-10(9(3)6-2)11-8-18(4)17-12(11)13(14,15)16/h8-10H,5-7H2,1-4H3.
What are the key properties of 1-methyl-4-(3-methylheptan-4-yl)-3-(trifluoromethyl)pyrazole?
1-methyl-4-(3-methylheptan-4-yl)-3-(trifluoromethyl)pyrazole has a molecular weight of 262.32 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3-methylheptan-4-yl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 123746245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).