1-methyl-5-tridecan-7-yl-3-(trifluoromethyl)pyrazole

C18H31F3N2 — CID 167093867

IUPAC1-methyl-5-tridecan-7-yl-3-(trifluoromethyl)pyrazole
SMILESCCCCCCC(CCCCCC)c1cc(C(F)(F)F)nn1C
InChIInChI=1S/C18H31F3N2/c1-4-6-8-10-12-15(13-11-9-7-5-2)16-14-17(18(19,20)21)22-23(16)3/h14-15H,4-13H2,1-3H3
InChIKeyDWJDFHQRAFFZNM-UHFFFAOYSA-N
MW332.45 g/mol
LogP6.46
Rot. Bonds11

About 1-methyl-5-tridecan-7-yl-3-(trifluoromethyl)pyrazole

1-methyl-5-tridecan-7-yl-3-(trifluoromethyl)pyrazole (PubChem CID 167093867) has the molecular formula C18H31F3N2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-methyl-5-tridecan-7-yl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-methyl-5-tridecan-7-yl-3-(trifluoromethyl)pyrazole
PubChem CID167093867
Molecular FormulaC18H31F3N2
Molecular Weight332.45 g/mol
Exact Mass332.24
IUPAC Name1-methyl-5-tridecan-7-yl-3-(trifluoromethyl)pyrazole
SMILESCCCCCCC(CCCCCC)c1cc(C(F)(F)F)nn1C
InChIInChI=1S/C18H31F3N2/c1-4-6-8-10-12-15(13-11-9-7-5-2)16-14-17(18(19,20)21)22-23(16)3/h14-15H,4-13H2,1-3H3
InChIKeyDWJDFHQRAFFZNM-UHFFFAOYSA-N
XLogP6.46
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 ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-methyl-5-tridecan-7-yl-3-(trifluoromethyl)pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2-butylheptyl)-1-methyl-3-(trifluoromethyl)pyrazole
CID 146203698
1-methyl-5-nonan-4-yl-3-propan-2-ylpyrazole
CID 143471684
4-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-octan-2-ylpyridazin-3-amine
CID 175011615
1-(2,5-dimethylpyrazol-3-yl)heptan-1-amine
CID 105126222
5-heptan-4-yl-1,3-dimethylpyrazole
CID 143472478
1-(3-ethyl-1-methylpyrazol-5-yl)decan-1-ol
CID 105084923
1-(3-ethyl-1-methylpyrazol-5-yl)undecan-1-amine
CID 105138150
N-butyl-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19480290
N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]heptan-2-amine
CID 55088610
1-(2,5-dimethylpyrazol-3-yl)-N-methylheptan-1-amine
CID 105126365
1-pentyl-3-(trifluoromethyl)pyrazole-5-carbaldehyde
CID 139675345
5-methyl-1-(5-methyldodecan-5-yl)-3-(trifluoromethyl)pyrazole
CID 146377469

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-tridecan-7-yl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-methyl-5-tridecan-7-yl-3-(trifluoromethyl)pyrazole (CID 167093867) is 1-methyl-5-tridecan-7-yl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-methyl-5-tridecan-7-yl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-methyl-5-tridecan-7-yl-3-(trifluoromethyl)pyrazole is CCCCCCC(CCCCCC)c1cc(C(F)(F)F)nn1C.
What is the InChIKey of 1-methyl-5-tridecan-7-yl-3-(trifluoromethyl)pyrazole?
The InChIKey is DWJDFHQRAFFZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31F3N2/c1-4-6-8-10-12-15(13-11-9-7-5-2)16-14-17(18(19,20)21)22-23(16)3/h14-15H,4-13H2,1-3H3.
What are the key properties of 1-methyl-5-tridecan-7-yl-3-(trifluoromethyl)pyrazole?
1-methyl-5-tridecan-7-yl-3-(trifluoromethyl)pyrazole has a molecular weight of 332.45 g/mol, XLogP of 6.46, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-tridecan-7-yl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 167093867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).