3-(difluoromethyl)-5-fluoro-1-methyl-4-(6-methyldodecan-6-yl)pyrazole

C18H31F3N2 — CID 146379475

IUPAC3-(difluoromethyl)-5-fluoro-1-methyl-4-(6-methyldodecan-6-yl)pyrazole
SMILESCCCCCCC(C)(CCCCC)c1c(C(F)F)nn(C)c1F
InChIInChI=1S/C18H31F3N2/c1-5-7-9-11-13-18(3,12-10-8-6-2)14-15(16(19)20)22-23(4)17(14)21/h16H,5-13H2,1-4H3
InChIKeyKUCCTDQXIDMORV-UHFFFAOYSA-N
MW332.45 g/mol
LogP6.31
Rot. Bonds11

About 3-(difluoromethyl)-5-fluoro-1-methyl-4-(6-methyldodecan-6-yl)pyrazole

3-(difluoromethyl)-5-fluoro-1-methyl-4-(6-methyldodecan-6-yl)pyrazole (PubChem CID 146379475) has the molecular formula C18H31F3N2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-fluoro-1-methyl-4-(6-methyldodecan-6-yl)pyrazole.

Molecular Properties

Compound Name3-(difluoromethyl)-5-fluoro-1-methyl-4-(6-methyldodecan-6-yl)pyrazole
PubChem CID146379475
Molecular FormulaC18H31F3N2
Molecular Weight332.45 g/mol
Exact Mass332.24
IUPAC Name3-(difluoromethyl)-5-fluoro-1-methyl-4-(6-methyldodecan-6-yl)pyrazole
SMILESCCCCCCC(C)(CCCCC)c1c(C(F)F)nn(C)c1F
InChIInChI=1S/C18H31F3N2/c1-5-7-9-11-13-18(3,12-10-8-6-2)14-15(16(19)20)22-23(4)17(14)21/h16H,5-13H2,1-4H3
InChIKeyKUCCTDQXIDMORV-UHFFFAOYSA-N
XLogP6.31
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.45
LogP ≤ 56.31
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

1,4-Dimethyl-3,5-di-t-butylpyrazole
CID 145636
1-Methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole
CID 12031296
1,3,5-Trimethyl-4-propylpyrazole
CID 13792879
4-Butyl-1,3,5-trimethylpyrazole
CID 127012036
Pyrazole, 5-(2-methyl-2,3-butadienyl)-1,3,4-trimethyl-
CID 140239
3-(1,1,2,2,3,3,3-Heptafluoropropyl)-1-methyl-4,5,6,7-tetrahydroindazole
CID 12031300
3-(1,1,2,2,3,3,3-Heptafluoropropyl)-2-methyl-4,5,6,7-tetrahydroindazole
CID 12031302
4-Fluoro-5-hexyl-1-methyl-3-(trifluoromethyl)pyrazole
CID 14112686
1-Methyl-4-(3-methylpentan-3-yl)-3-(trifluoromethyl)pyrazole
CID 57647560
3-(Difluoromethyl)-1-methyl-4-(3-methylpentan-3-yl)pyrazole
CID 57647569
5-Fluoro-1,3-dimethyl-4-(3-methylpentan-3-yl)pyrazole
CID 57647571
4-Tert-butyl-3-ethyl-5-fluoro-1-methylpyrazole
CID 57709287

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5-fluoro-1-methyl-4-(6-methyldodecan-6-yl)pyrazole?
The IUPAC name of 3-(difluoromethyl)-5-fluoro-1-methyl-4-(6-methyldodecan-6-yl)pyrazole (CID 146379475) is 3-(difluoromethyl)-5-fluoro-1-methyl-4-(6-methyldodecan-6-yl)pyrazole.
What is the SMILES notation for 3-(difluoromethyl)-5-fluoro-1-methyl-4-(6-methyldodecan-6-yl)pyrazole?
The canonical SMILES for 3-(difluoromethyl)-5-fluoro-1-methyl-4-(6-methyldodecan-6-yl)pyrazole is CCCCCCC(C)(CCCCC)c1c(C(F)F)nn(C)c1F.
What is the InChIKey of 3-(difluoromethyl)-5-fluoro-1-methyl-4-(6-methyldodecan-6-yl)pyrazole?
The InChIKey is KUCCTDQXIDMORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31F3N2/c1-5-7-9-11-13-18(3,12-10-8-6-2)14-15(16(19)20)22-23(4)17(14)21/h16H,5-13H2,1-4H3.
What are the key properties of 3-(difluoromethyl)-5-fluoro-1-methyl-4-(6-methyldodecan-6-yl)pyrazole?
3-(difluoromethyl)-5-fluoro-1-methyl-4-(6-methyldodecan-6-yl)pyrazole has a molecular weight of 332.45 g/mol, XLogP of 6.31, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-fluoro-1-methyl-4-(6-methyldodecan-6-yl)pyrazole is sourced from PubChem (CID 146379475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).