2-(3-iodo-4-methylpyrazol-1-yl)acetic acid

C6H7IN2O2 — CID 79787345

IUPAC2-(3-iodo-4-methylpyrazol-1-yl)acetic acid
SMILESCc1cn(CC(=O)O)nc1I
InChIInChI=1S/C6H7IN2O2/c1-4-2-9(3-5(10)11)8-6(4)7/h2H,3H2,1H3,(H,10,11)
InChIKeyXDLCMKVRVLUBDV-UHFFFAOYSA-N
MW266.04 g/mol
LogP0.88
Rot. Bonds2

About 2-(3-iodo-4-methylpyrazol-1-yl)acetic acid

2-(3-iodo-4-methylpyrazol-1-yl)acetic acid (PubChem CID 79787345) has the molecular formula C6H7IN2O2 and a molecular weight of 266.04 g/mol. Its IUPAC name is 2-(3-iodo-4-methylpyrazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-iodo-4-methylpyrazol-1-yl)acetic acid
PubChem CID79787345
Molecular FormulaC6H7IN2O2
Molecular Weight266.04 g/mol
Exact Mass265.96
IUPAC Name2-(3-iodo-4-methylpyrazol-1-yl)acetic acid
SMILESCc1cn(CC(=O)O)nc1I
InChIInChI=1S/C6H7IN2O2/c1-4-2-9(3-5(10)11)8-6(4)7/h2H,3H2,1H3,(H,10,11)
InChIKeyXDLCMKVRVLUBDV-UHFFFAOYSA-N
XLogP0.88
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.04
LogP ≤ 50.88
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

2-(3-iodo-4,5-dimethylpyrazol-1-yl)acetic acid
CID 70967659
3-iodo-4-methyl-1-(3,3,3-trifluoropropyl)pyrazole
CID 79787094
3-iodo-4-methyl-1-(2-propan-2-ylsulfonylethyl)pyrazole
CID 106735199
3-[3-(difluoromethyl)-4-methylpyrazol-1-yl]propanoic acid
CID 122171540
2-(3-iodo-5-methylindazol-1-yl)acetic acid
CID 71223562
2-[4-bromo-3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]acetic acid
CID 19621337
2-(4,5,6,7,8,9-hexahydrocycloocta[c]pyrazol-2-yl)acetic acid
CID 20887528
2-[4-methoxycarbonyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 121213295
2-(3,4-dimethylpyrazol-1-yl)-N-phenylacetamide
CID 166474091
2-(4-ethyltriazol-1-yl)acetic acid
CID 67477110
2-(3-chloro-1,2,4-triazol-1-yl)acetic acid
CID 91640997
1-(2-butoxyethyl)-3-iodo-4-methylpyrazole
CID 79788109

Frequently Asked Questions

What is the IUPAC name of 2-(3-iodo-4-methylpyrazol-1-yl)acetic acid?
The IUPAC name of 2-(3-iodo-4-methylpyrazol-1-yl)acetic acid (CID 79787345) is 2-(3-iodo-4-methylpyrazol-1-yl)acetic acid.
What is the SMILES notation for 2-(3-iodo-4-methylpyrazol-1-yl)acetic acid?
The canonical SMILES for 2-(3-iodo-4-methylpyrazol-1-yl)acetic acid is Cc1cn(CC(=O)O)nc1I.
What is the InChIKey of 2-(3-iodo-4-methylpyrazol-1-yl)acetic acid?
The InChIKey is XDLCMKVRVLUBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7IN2O2/c1-4-2-9(3-5(10)11)8-6(4)7/h2H,3H2,1H3,(H,10,11).
What are the key properties of 2-(3-iodo-4-methylpyrazol-1-yl)acetic acid?
2-(3-iodo-4-methylpyrazol-1-yl)acetic acid has a molecular weight of 266.04 g/mol, XLogP of 0.88, 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-methylpyrazol-1-yl)acetic acid is sourced from PubChem (CID 79787345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).