5-methyl-1-(5-methyldodecan-5-yl)-3-(trifluoromethyl)pyrazole

C18H31F3N2 — CID 146377469

IUPAC5-methyl-1-(5-methyldodecan-5-yl)-3-(trifluoromethyl)pyrazole
SMILESCCCCCCCC(C)(CCCC)n1nc(C(F)(F)F)cc1C
InChIInChI=1S/C18H31F3N2/c1-5-7-9-10-11-13-17(4,12-8-6-2)23-15(3)14-16(22-23)18(19,20)21/h14H,5-13H2,1-4H3
InChIKeyYXXPQCRXUKTNCU-UHFFFAOYSA-N
MW332.45 g/mol
LogP6.48
Rot. Bonds10

About 5-methyl-1-(5-methyldodecan-5-yl)-3-(trifluoromethyl)pyrazole

5-methyl-1-(5-methyldodecan-5-yl)-3-(trifluoromethyl)pyrazole (PubChem CID 146377469) has the molecular formula C18H31F3N2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 5-methyl-1-(5-methyldodecan-5-yl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-methyl-1-(5-methyldodecan-5-yl)-3-(trifluoromethyl)pyrazole
PubChem CID146377469
Molecular FormulaC18H31F3N2
Molecular Weight332.45 g/mol
Exact Mass332.24
IUPAC Name5-methyl-1-(5-methyldodecan-5-yl)-3-(trifluoromethyl)pyrazole
SMILESCCCCCCCC(C)(CCCC)n1nc(C(F)(F)F)cc1C
InChIInChI=1S/C18H31F3N2/c1-5-7-9-10-11-13-17(4,12-8-6-2)23-15(3)14-16(22-23)18(19,20)21/h14H,5-13H2,1-4H3
InChIKeyYXXPQCRXUKTNCU-UHFFFAOYSA-N
XLogP6.48
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.45
LogP ≤ 56.48
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

5-chloro-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole
CID 146377981
2-fluoro-5-methyl-1-(5-methyldodecan-5-yl)imidazole
CID 146378039
5-methyl-1-(6-methyltridecan-6-yl)imidazole
CID 146379596
4-(difluoromethyl)-3-fluoro-5-methyl-1-(5-methyldodecan-5-yl)pyrazole
CID 146379003
5-bromo-3-(difluoromethyl)-4-methyl-1-(5-methyldodecan-5-yl)pyrazole
CID 146379009
5-iodo-4-methyl-1-(5-methyldodecan-5-yl)pyrazole
CID 146376906
4-fluoro-2-methyl-1-(5-methyldodecan-5-yl)imidazole
CID 146378021
4-fluoro-1-(7-methyltetradecan-7-yl)-3-(trifluoromethyl)pyrazole
CID 146377464
3,4,5-trichloro-1-(5-methyldodecan-5-yl)pyrazole
CID 146377204
3,4,5-tribromo-1-(5-methyldodecan-5-yl)pyrazole
CID 146378900
N-hexyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19519068
2-(2-ethyl-2-methyloctyl)-4-methyl-6-(trifluoromethyl)pyrimidine
CID 135265136

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(5-methyldodecan-5-yl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-methyl-1-(5-methyldodecan-5-yl)-3-(trifluoromethyl)pyrazole (CID 146377469) is 5-methyl-1-(5-methyldodecan-5-yl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-methyl-1-(5-methyldodecan-5-yl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-methyl-1-(5-methyldodecan-5-yl)-3-(trifluoromethyl)pyrazole is CCCCCCCC(C)(CCCC)n1nc(C(F)(F)F)cc1C.
What is the InChIKey of 5-methyl-1-(5-methyldodecan-5-yl)-3-(trifluoromethyl)pyrazole?
The InChIKey is YXXPQCRXUKTNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31F3N2/c1-5-7-9-10-11-13-17(4,12-8-6-2)23-15(3)14-16(22-23)18(19,20)21/h14H,5-13H2,1-4H3.
What are the key properties of 5-methyl-1-(5-methyldodecan-5-yl)-3-(trifluoromethyl)pyrazole?
5-methyl-1-(5-methyldodecan-5-yl)-3-(trifluoromethyl)pyrazole has a molecular weight of 332.45 g/mol, XLogP of 6.48, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(5-methyldodecan-5-yl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 146377469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).