2-(3-iodo-4,5-dimethylpyrazol-1-yl)acetic acid

C7H9IN2O2 — CID 70967659

IUPAC2-(3-iodo-4,5-dimethylpyrazol-1-yl)acetic acid
SMILESCc1c(I)nn(CC(=O)O)c1C
InChIInChI=1S/C7H9IN2O2/c1-4-5(2)10(3-6(11)12)9-7(4)8/h3H2,1-2H3,(H,11,12)
InChIKeyHYCAIUFSEHRWGG-UHFFFAOYSA-N
MW280.06 g/mol
LogP1.19
Rot. Bonds2

About 2-(3-iodo-4,5-dimethylpyrazol-1-yl)acetic acid

2-(3-iodo-4,5-dimethylpyrazol-1-yl)acetic acid (PubChem CID 70967659) has the molecular formula C7H9IN2O2 and a molecular weight of 280.06 g/mol. Its IUPAC name is 2-(3-iodo-4,5-dimethylpyrazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-iodo-4,5-dimethylpyrazol-1-yl)acetic acid
PubChem CID70967659
Molecular FormulaC7H9IN2O2
Molecular Weight280.06 g/mol
Exact Mass279.97
IUPAC Name2-(3-iodo-4,5-dimethylpyrazol-1-yl)acetic acid
SMILESCc1c(I)nn(CC(=O)O)c1C
InChIInChI=1S/C7H9IN2O2/c1-4-5(2)10(3-6(11)12)9-7(4)8/h3H2,1-2H3,(H,11,12)
InChIKeyHYCAIUFSEHRWGG-UHFFFAOYSA-N
XLogP1.19
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.06
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(carboxymethyl)-4-chloro-5-methylpyrazol-3-yl]-methyl-oxoazanium
CID 90126928
2-(3-iodo-5-methylindazol-1-yl)acetic acid
CID 71223562
2-(4-chloro-3-methoxycarbonyl-5-methylpyrazol-1-yl)acetic acid
CID 167747654
2-(3-iodo-4-methylpyrazol-1-yl)acetic acid
CID 79787345
2-(3,5-dimethyl-4-prop-2-ynylpyrazol-1-yl)acetic acid
CID 167987589
2-[4-amino-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 25247830
2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetic acid;dihydrochloride
CID 91667864
2-(3-ethyl-5-methylpyrazol-1-yl)acetic acid
CID 83635686
2-(7-bromo-3-methylindazol-2-yl)acetic acid
CID 84729976
2-(4-fluoro-3-methylindazol-2-yl)acetic acid
CID 84722585
2-[4-(ethoxysulfamoyl)-3,5-dimethylpyrazol-1-yl]acetic acid
CID 64974053
2-[4-chloro-5-methyl-3-(1,3-oxazol-2-yl)pyrazol-1-yl]acetic acid
CID 59813981

Frequently Asked Questions

What is the IUPAC name of 2-(3-iodo-4,5-dimethylpyrazol-1-yl)acetic acid?
The IUPAC name of 2-(3-iodo-4,5-dimethylpyrazol-1-yl)acetic acid (CID 70967659) is 2-(3-iodo-4,5-dimethylpyrazol-1-yl)acetic acid.
What is the SMILES notation for 2-(3-iodo-4,5-dimethylpyrazol-1-yl)acetic acid?
The canonical SMILES for 2-(3-iodo-4,5-dimethylpyrazol-1-yl)acetic acid is Cc1c(I)nn(CC(=O)O)c1C.
What is the InChIKey of 2-(3-iodo-4,5-dimethylpyrazol-1-yl)acetic acid?
The InChIKey is HYCAIUFSEHRWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9IN2O2/c1-4-5(2)10(3-6(11)12)9-7(4)8/h3H2,1-2H3,(H,11,12).
What are the key properties of 2-(3-iodo-4,5-dimethylpyrazol-1-yl)acetic acid?
2-(3-iodo-4,5-dimethylpyrazol-1-yl)acetic acid has a molecular weight of 280.06 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iodo-4,5-dimethylpyrazol-1-yl)acetic acid is sourced from PubChem (CID 70967659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).