3-iodo-1-(5-methyldodecan-5-yl)-4-(trifluoromethyl)pyrazole

C17H28F3IN2 — CID 146377424

IUPAC3-iodo-1-(5-methyldodecan-5-yl)-4-(trifluoromethyl)pyrazole
SMILESCCCCCCCC(C)(CCCC)n1cc(C(F)(F)F)c(I)n1
InChIInChI=1S/C17H28F3IN2/c1-4-6-8-9-10-12-16(3,11-7-5-2)23-13-14(15(21)22-23)17(18,19)20/h13H,4-12H2,1-3H3
InChIKeyPPBKCIOZEKCNQZ-UHFFFAOYSA-N
MW444.32 g/mol
LogP6.77
Rot. Bonds10

About 3-iodo-1-(5-methyldodecan-5-yl)-4-(trifluoromethyl)pyrazole

3-iodo-1-(5-methyldodecan-5-yl)-4-(trifluoromethyl)pyrazole (PubChem CID 146377424) has the molecular formula C17H28F3IN2 and a molecular weight of 444.32 g/mol. Its IUPAC name is 3-iodo-1-(5-methyldodecan-5-yl)-4-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name3-iodo-1-(5-methyldodecan-5-yl)-4-(trifluoromethyl)pyrazole
PubChem CID146377424
Molecular FormulaC17H28F3IN2
Molecular Weight444.32 g/mol
Exact Mass444.12
IUPAC Name3-iodo-1-(5-methyldodecan-5-yl)-4-(trifluoromethyl)pyrazole
SMILESCCCCCCCC(C)(CCCC)n1cc(C(F)(F)F)c(I)n1
InChIInChI=1S/C17H28F3IN2/c1-4-6-8-9-10-12-16(3,11-7-5-2)23-13-14(15(21)22-23)17(18,19)20/h13H,4-12H2,1-3H3
InChIKeyPPBKCIOZEKCNQZ-UHFFFAOYSA-N
XLogP6.77
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.32
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-1-(5-methyldodecan-5-yl)-4-(trifluoromethyl)pyrazole?
The IUPAC name of 3-iodo-1-(5-methyldodecan-5-yl)-4-(trifluoromethyl)pyrazole (CID 146377424) is 3-iodo-1-(5-methyldodecan-5-yl)-4-(trifluoromethyl)pyrazole.
What is the SMILES notation for 3-iodo-1-(5-methyldodecan-5-yl)-4-(trifluoromethyl)pyrazole?
The canonical SMILES for 3-iodo-1-(5-methyldodecan-5-yl)-4-(trifluoromethyl)pyrazole is CCCCCCCC(C)(CCCC)n1cc(C(F)(F)F)c(I)n1.
What is the InChIKey of 3-iodo-1-(5-methyldodecan-5-yl)-4-(trifluoromethyl)pyrazole?
The InChIKey is PPBKCIOZEKCNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F3IN2/c1-4-6-8-9-10-12-16(3,11-7-5-2)23-13-14(15(21)22-23)17(18,19)20/h13H,4-12H2,1-3H3.
What are the key properties of 3-iodo-1-(5-methyldodecan-5-yl)-4-(trifluoromethyl)pyrazole?
3-iodo-1-(5-methyldodecan-5-yl)-4-(trifluoromethyl)pyrazole has a molecular weight of 444.32 g/mol, XLogP of 6.77, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-(5-methyldodecan-5-yl)-4-(trifluoromethyl)pyrazole is sourced from PubChem (CID 146377424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).