3-iodo-1-octylpyrazole

C11H19IN2 — CID 79787122

IUPAC3-iodo-1-octylpyrazole
SMILESCCCCCCCCn1ccc(I)n1
InChIInChI=1S/C11H19IN2/c1-2-3-4-5-6-7-9-14-10-8-11(12)13-14/h8,10H,2-7,9H2,1H3
InChIKeySZVORNRJJUBFIU-UHFFFAOYSA-N
MW306.19 g/mol
LogP3.85
Rot. Bonds7

About 3-iodo-1-octylpyrazole

3-iodo-1-octylpyrazole (PubChem CID 79787122) has the molecular formula C11H19IN2 and a molecular weight of 306.19 g/mol. Its IUPAC name is 3-iodo-1-octylpyrazole.

Molecular Properties

Compound Name3-iodo-1-octylpyrazole
PubChem CID79787122
Molecular FormulaC11H19IN2
Molecular Weight306.19 g/mol
Exact Mass306.06
IUPAC Name3-iodo-1-octylpyrazole
SMILESCCCCCCCCn1ccc(I)n1
InChIInChI=1S/C11H19IN2/c1-2-3-4-5-6-7-9-14-10-8-11(12)13-14/h8,10H,2-7,9H2,1H3
InChIKeySZVORNRJJUBFIU-UHFFFAOYSA-N
XLogP3.85
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 53.85
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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Related Compounds

1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-iodopyrazole
CID 104568890
3-fluoro-1-octylpyrazole
CID 141348983
6-(3-iodopyrazol-1-yl)hexanoic acid
CID 79787121
1-hexyl-3-propan-2-ylpyrazole
CID 122705458
3-iodo-1-(2-propylsulfonylethyl)pyrazole
CID 106735165
3-iodo-1-(2-methoxyethyl)pyrazole
CID 79788054
1-heptyl-3-nitropyrazole
CID 50999822
1-(3-heptoxypropyl)pyrazol-3-amine
CID 63311023
3-bromo-1-butylpyrazole
CID 90102192
1-hexyl-1,2,4-triazol-3-amine
CID 60910939
1-octyl-1,2,4-triazol-3-amine
CID 60911063
3-iodo-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrazole
CID 103019424

Frequently Asked Questions

What is the IUPAC name of 3-iodo-1-octylpyrazole?
The IUPAC name of 3-iodo-1-octylpyrazole (CID 79787122) is 3-iodo-1-octylpyrazole.
What is the SMILES notation for 3-iodo-1-octylpyrazole?
The canonical SMILES for 3-iodo-1-octylpyrazole is CCCCCCCCn1ccc(I)n1.
What is the InChIKey of 3-iodo-1-octylpyrazole?
The InChIKey is SZVORNRJJUBFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19IN2/c1-2-3-4-5-6-7-9-14-10-8-11(12)13-14/h8,10H,2-7,9H2,1H3.
What are the key properties of 3-iodo-1-octylpyrazole?
3-iodo-1-octylpyrazole has a molecular weight of 306.19 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-octylpyrazole is sourced from PubChem (CID 79787122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).