6-(3-iodopyrazol-1-yl)hexanoic acid

C9H13IN2O2 — CID 79787121

IUPAC6-(3-iodopyrazol-1-yl)hexanoic acid
SMILESO=C(O)CCCCCn1ccc(I)n1
InChIInChI=1S/C9H13IN2O2/c10-8-5-7-12(11-8)6-3-1-2-4-9(13)14/h5,7H,1-4,6H2,(H,13,14)
InChIKeyNAUUBYQFIUBSFS-UHFFFAOYSA-N
MW308.12 g/mol
LogP2.13
Rot. Bonds6

About 6-(3-iodopyrazol-1-yl)hexanoic acid

6-(3-iodopyrazol-1-yl)hexanoic acid (PubChem CID 79787121) has the molecular formula C9H13IN2O2 and a molecular weight of 308.12 g/mol. Its IUPAC name is 6-(3-iodopyrazol-1-yl)hexanoic acid.

Molecular Properties

Compound Name6-(3-iodopyrazol-1-yl)hexanoic acid
PubChem CID79787121
Molecular FormulaC9H13IN2O2
Molecular Weight308.12 g/mol
Exact Mass308.00
IUPAC Name6-(3-iodopyrazol-1-yl)hexanoic acid
SMILESO=C(O)CCCCCn1ccc(I)n1
InChIInChI=1S/C9H13IN2O2/c10-8-5-7-12(11-8)6-3-1-2-4-9(13)14/h5,7H,1-4,6H2,(H,13,14)
InChIKeyNAUUBYQFIUBSFS-UHFFFAOYSA-N
XLogP2.13
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.12
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-iodo-1-octylpyrazole
CID 79787122
5-[3-(4-methylphenyl)pyrazol-1-yl]pentanoic acid
CID 10945112
5-[3-(dimethylcarbamoyl)pyrazol-1-yl]pentanoic acid
CID 64777811
3-(3-aminopyrazol-1-yl)propanoic acid;hydrochloride
CID 90482953
4-[3-(dimethylcarbamoyl)pyrazol-1-yl]butanoic acid
CID 64780921
7-(4,5-diphenyltriazol-2-yl)heptanoic acid
CID 71344331
4-[3-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-1-yl]butanoic acid
CID 122171650
9-pyrazol-1-ylnonanoic acid;hydrate
CID 67940849
17-(triazol-1-yl)heptadecanoic acid
CID 69480410
3-iodo-1-(2-methoxyethyl)pyrazole
CID 79788054
3-[3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
CID 19576809
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248

Frequently Asked Questions

What is the IUPAC name of 6-(3-iodopyrazol-1-yl)hexanoic acid?
The IUPAC name of 6-(3-iodopyrazol-1-yl)hexanoic acid (CID 79787121) is 6-(3-iodopyrazol-1-yl)hexanoic acid.
What is the SMILES notation for 6-(3-iodopyrazol-1-yl)hexanoic acid?
The canonical SMILES for 6-(3-iodopyrazol-1-yl)hexanoic acid is O=C(O)CCCCCn1ccc(I)n1.
What is the InChIKey of 6-(3-iodopyrazol-1-yl)hexanoic acid?
The InChIKey is NAUUBYQFIUBSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN2O2/c10-8-5-7-12(11-8)6-3-1-2-4-9(13)14/h5,7H,1-4,6H2,(H,13,14).
What are the key properties of 6-(3-iodopyrazol-1-yl)hexanoic acid?
6-(3-iodopyrazol-1-yl)hexanoic acid has a molecular weight of 308.12 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-iodopyrazol-1-yl)hexanoic acid is sourced from PubChem (CID 79787121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).