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

C17H29F2IN2 — CID 146378878

IUPAC4-(difluoromethyl)-3-iodo-1-(5-methyldodecan-5-yl)pyrazole
SMILESCCCCCCCC(C)(CCCC)n1cc(C(F)F)c(I)n1
InChIInChI=1S/C17H29F2IN2/c1-4-6-8-9-10-12-17(3,11-7-5-2)22-13-14(15(18)19)16(20)21-22/h13,15H,4-12H2,1-3H3
InChIKeyVJLQGNZAYXSDFM-UHFFFAOYSA-N
MW426.33 g/mol
LogP6.69
Rot. Bonds11

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

4-(difluoromethyl)-3-iodo-1-(5-methyldodecan-5-yl)pyrazole (PubChem CID 146378878) has the molecular formula C17H29F2IN2 and a molecular weight of 426.33 g/mol. Its IUPAC name is 4-(difluoromethyl)-3-iodo-1-(5-methyldodecan-5-yl)pyrazole.

Molecular Properties

Compound Name4-(difluoromethyl)-3-iodo-1-(5-methyldodecan-5-yl)pyrazole
PubChem CID146378878
Molecular FormulaC17H29F2IN2
Molecular Weight426.33 g/mol
Exact Mass426.13
IUPAC Name4-(difluoromethyl)-3-iodo-1-(5-methyldodecan-5-yl)pyrazole
SMILESCCCCCCCC(C)(CCCC)n1cc(C(F)F)c(I)n1
InChIInChI=1S/C17H29F2IN2/c1-4-6-8-9-10-12-17(3,11-7-5-2)22-13-14(15(18)19)16(20)21-22/h13,15H,4-12H2,1-3H3
InChIKeyVJLQGNZAYXSDFM-UHFFFAOYSA-N
XLogP6.69
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.33
LogP ≤ 56.69
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 4-(difluoromethyl)-3-iodo-1-(5-methyldodecan-5-yl)pyrazole?
The IUPAC name of 4-(difluoromethyl)-3-iodo-1-(5-methyldodecan-5-yl)pyrazole (CID 146378878) is 4-(difluoromethyl)-3-iodo-1-(5-methyldodecan-5-yl)pyrazole.
What is the SMILES notation for 4-(difluoromethyl)-3-iodo-1-(5-methyldodecan-5-yl)pyrazole?
The canonical SMILES for 4-(difluoromethyl)-3-iodo-1-(5-methyldodecan-5-yl)pyrazole is CCCCCCCC(C)(CCCC)n1cc(C(F)F)c(I)n1.
What is the InChIKey of 4-(difluoromethyl)-3-iodo-1-(5-methyldodecan-5-yl)pyrazole?
The InChIKey is VJLQGNZAYXSDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F2IN2/c1-4-6-8-9-10-12-17(3,11-7-5-2)22-13-14(15(18)19)16(20)21-22/h13,15H,4-12H2,1-3H3.
What are the key properties of 4-(difluoromethyl)-3-iodo-1-(5-methyldodecan-5-yl)pyrazole?
4-(difluoromethyl)-3-iodo-1-(5-methyldodecan-5-yl)pyrazole has a molecular weight of 426.33 g/mol, XLogP of 6.69, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-3-iodo-1-(5-methyldodecan-5-yl)pyrazole is sourced from PubChem (CID 146378878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).