3-iodo-5-(6-methyldodecan-6-yl)-1H-pyrazole

C16H29IN2 — CID 146377917

IUPAC3-iodo-5-(6-methyldodecan-6-yl)-1H-pyrazole
SMILESCCCCCCC(C)(CCCCC)c1cc(I)n[nH]1
InChIInChI=1S/C16H29IN2/c1-4-6-8-10-12-16(3,11-9-7-5-2)14-13-15(17)19-18-14/h13H,4-12H2,1-3H3,(H,18,19)
InChIKeyULFDPVIAYIDLHX-UHFFFAOYSA-N
MW376.33 g/mol
LogP5.82
Rot. Bonds10

About 3-iodo-5-(6-methyldodecan-6-yl)-1H-pyrazole

3-iodo-5-(6-methyldodecan-6-yl)-1H-pyrazole (PubChem CID 146377917) has the molecular formula C16H29IN2 and a molecular weight of 376.33 g/mol. Its IUPAC name is 3-iodo-5-(6-methyldodecan-6-yl)-1H-pyrazole.

Molecular Properties

Compound Name3-iodo-5-(6-methyldodecan-6-yl)-1H-pyrazole
PubChem CID146377917
Molecular FormulaC16H29IN2
Molecular Weight376.33 g/mol
Exact Mass376.14
IUPAC Name3-iodo-5-(6-methyldodecan-6-yl)-1H-pyrazole
SMILESCCCCCCC(C)(CCCCC)c1cc(I)n[nH]1
InChIInChI=1S/C16H29IN2/c1-4-6-8-10-12-16(3,11-9-7-5-2)14-13-15(17)19-18-14/h13H,4-12H2,1-3H3,(H,18,19)
InChIKeyULFDPVIAYIDLHX-UHFFFAOYSA-N
XLogP5.82
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.33
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-5-(6-methyldodecan-6-yl)-1H-pyrazole
CID 146377789
3-bromo-5-(6-methyldodecan-6-yl)-1H-pyrazole
CID 146377948
5-(5-methylundecan-5-yl)-1H-imidazole
CID 166683864
4-bromo-5-(6-methyldodecan-6-yl)-1H-pyrazole
CID 146377921
2-iodo-1-methyl-5-(6-methyldodecan-6-yl)pyrrole
CID 146377615
2-(7-methyltridecan-7-yl)-1H-imidazole
CID 134415132
1,3,5-trimethyl-2-(6-methyldodecan-6-yl)pyrrole
CID 146376804
5-chloro-1-methyl-4-(6-methyldodecan-6-yl)triazole
CID 146377942
2,5-difluoro-3-(6-methyldodecan-6-yl)-1H-pyrrole
CID 146377794
4-(5-methylundecan-5-yl)-1H-pyrazole
CID 139543634
5-methyl-3-(7-methyltetradecan-7-yl)-1,2-oxazole
CID 166775284
2-bromo-4-iodo-5-(6-methyldodecan-6-yl)-1,3-thiazole
CID 146379768

Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-(6-methyldodecan-6-yl)-1H-pyrazole?
The IUPAC name of 3-iodo-5-(6-methyldodecan-6-yl)-1H-pyrazole (CID 146377917) is 3-iodo-5-(6-methyldodecan-6-yl)-1H-pyrazole.
What is the SMILES notation for 3-iodo-5-(6-methyldodecan-6-yl)-1H-pyrazole?
The canonical SMILES for 3-iodo-5-(6-methyldodecan-6-yl)-1H-pyrazole is CCCCCCC(C)(CCCCC)c1cc(I)n[nH]1.
What is the InChIKey of 3-iodo-5-(6-methyldodecan-6-yl)-1H-pyrazole?
The InChIKey is ULFDPVIAYIDLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29IN2/c1-4-6-8-10-12-16(3,11-9-7-5-2)14-13-15(17)19-18-14/h13H,4-12H2,1-3H3,(H,18,19).
What are the key properties of 3-iodo-5-(6-methyldodecan-6-yl)-1H-pyrazole?
3-iodo-5-(6-methyldodecan-6-yl)-1H-pyrazole has a molecular weight of 376.33 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-(6-methyldodecan-6-yl)-1H-pyrazole is sourced from PubChem (CID 146377917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).