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

C17H30ClFN2 — CID 146377874

IUPAC4-chloro-5-fluoro-1-methyl-3-(6-methyldodecan-6-yl)pyrazole
SMILESCCCCCCC(C)(CCCCC)c1nn(C)c(F)c1Cl
InChIInChI=1S/C17H30ClFN2/c1-5-7-9-11-13-17(3,12-10-8-6-2)15-14(18)16(19)21(4)20-15/h5-13H2,1-4H3
InChIKeyQBYGOERDSAAYHZ-UHFFFAOYSA-N
MW316.89 g/mol
LogP6.02
Rot. Bonds10

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

4-chloro-5-fluoro-1-methyl-3-(6-methyldodecan-6-yl)pyrazole (PubChem CID 146377874) has the molecular formula C17H30ClFN2 and a molecular weight of 316.89 g/mol. Its IUPAC name is 4-chloro-5-fluoro-1-methyl-3-(6-methyldodecan-6-yl)pyrazole.

Molecular Properties

Compound Name4-chloro-5-fluoro-1-methyl-3-(6-methyldodecan-6-yl)pyrazole
PubChem CID146377874
Molecular FormulaC17H30ClFN2
Molecular Weight316.89 g/mol
Exact Mass316.21
IUPAC Name4-chloro-5-fluoro-1-methyl-3-(6-methyldodecan-6-yl)pyrazole
SMILESCCCCCCC(C)(CCCCC)c1nn(C)c(F)c1Cl
InChIInChI=1S/C17H30ClFN2/c1-5-7-9-11-13-17(3,12-10-8-6-2)15-14(18)16(19)21(4)20-15/h5-13H2,1-4H3
InChIKeyQBYGOERDSAAYHZ-UHFFFAOYSA-N
XLogP6.02
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.89
LogP ≤ 56.02
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-1-methyl-3-(6-methyldodecan-6-yl)pyrazole?
The IUPAC name of 4-chloro-5-fluoro-1-methyl-3-(6-methyldodecan-6-yl)pyrazole (CID 146377874) is 4-chloro-5-fluoro-1-methyl-3-(6-methyldodecan-6-yl)pyrazole.
What is the SMILES notation for 4-chloro-5-fluoro-1-methyl-3-(6-methyldodecan-6-yl)pyrazole?
The canonical SMILES for 4-chloro-5-fluoro-1-methyl-3-(6-methyldodecan-6-yl)pyrazole is CCCCCCC(C)(CCCCC)c1nn(C)c(F)c1Cl.
What is the InChIKey of 4-chloro-5-fluoro-1-methyl-3-(6-methyldodecan-6-yl)pyrazole?
The InChIKey is QBYGOERDSAAYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30ClFN2/c1-5-7-9-11-13-17(3,12-10-8-6-2)15-14(18)16(19)21(4)20-15/h5-13H2,1-4H3.
What are the key properties of 4-chloro-5-fluoro-1-methyl-3-(6-methyldodecan-6-yl)pyrazole?
4-chloro-5-fluoro-1-methyl-3-(6-methyldodecan-6-yl)pyrazole has a molecular weight of 316.89 g/mol, XLogP of 6.02, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-1-methyl-3-(6-methyldodecan-6-yl)pyrazole is sourced from PubChem (CID 146377874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).