(2S)-2-(4-iodo-3-methylpyrazol-1-yl)butanoic acid

C8H11IN2O2 — CID 95800616

IUPAC(2S)-2-(4-iodo-3-methylpyrazol-1-yl)butanoic acid
SMILESCC[C@@H](C(=O)O)n1cc(I)c(C)n1
InChIInChI=1S/C8H11IN2O2/c1-3-7(8(12)13)11-4-6(9)5(2)10-11/h4,7H,3H2,1-2H3,(H,12,13)/t7-/m0/s1
InChIKeyRZGKPXRXTRNZDN-ZETCQYMHSA-N
MW294.09 g/mol
LogP1.83
Rot. Bonds3

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

(2S)-2-(4-iodo-3-methylpyrazol-1-yl)butanoic acid (PubChem CID 95800616) has the molecular formula C8H11IN2O2 and a molecular weight of 294.09 g/mol. Its IUPAC name is (2S)-2-(4-iodo-3-methylpyrazol-1-yl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-iodo-3-methylpyrazol-1-yl)butanoic acid
PubChem CID95800616
Molecular FormulaC8H11IN2O2
Molecular Weight294.09 g/mol
Exact Mass293.99
IUPAC Name(2S)-2-(4-iodo-3-methylpyrazol-1-yl)butanoic acid
SMILESCC[C@@H](C(=O)O)n1cc(I)c(C)n1
InChIInChI=1S/C8H11IN2O2/c1-3-7(8(12)13)11-4-6(9)5(2)10-11/h4,7H,3H2,1-2H3,(H,12,13)/t7-/m0/s1
InChIKeyRZGKPXRXTRNZDN-ZETCQYMHSA-N
XLogP1.83
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.09
LogP ≤ 51.83
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-fluoro-4-iodopyrazol-1-yl)butanoic acid
CID 164664719
2-(4-iodo-3-propan-2-ylpyrazol-1-yl)butanoic acid
CID 154882163
2-(4-amino-3-methylpyrazol-1-yl)butanoic acid
CID 165480611
1-[(2R)-butan-2-yl]-4-iodo-3-methylpyrazole
CID 95800580
ethyl (2R)-2-(4-iodo-3-methylpyrazol-1-yl)propanoate
CID 95800645
(2R)-2-(4-chloropyrazol-1-yl)butanoic acid
CID 7017286
2-(tetrazol-1-yl)butanoic acid
CID 21280327
(2R)-2-(3-cyano-1,2,4-triazol-1-yl)butanoic acid
CID 94864644
(2S)-2-(3-amino-5-methylpyrazol-1-yl)butanoic acid
CID 124709590
(2R)-2-(4-nitropyrazol-1-yl)butanoic acid
CID 7017284
2-[4-(1-carboxy-2-sulfanylethyl)triazol-1-yl]butanoic acid
CID 57075098
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
CID 19576698

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-iodo-3-methylpyrazol-1-yl)butanoic acid?
The IUPAC name of (2S)-2-(4-iodo-3-methylpyrazol-1-yl)butanoic acid (CID 95800616) is (2S)-2-(4-iodo-3-methylpyrazol-1-yl)butanoic acid.
What is the SMILES notation for (2S)-2-(4-iodo-3-methylpyrazol-1-yl)butanoic acid?
The canonical SMILES for (2S)-2-(4-iodo-3-methylpyrazol-1-yl)butanoic acid is CC[C@@H](C(=O)O)n1cc(I)c(C)n1.
What is the InChIKey of (2S)-2-(4-iodo-3-methylpyrazol-1-yl)butanoic acid?
The InChIKey is RZGKPXRXTRNZDN-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H11IN2O2/c1-3-7(8(12)13)11-4-6(9)5(2)10-11/h4,7H,3H2,1-2H3,(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-2-(4-iodo-3-methylpyrazol-1-yl)butanoic acid?
(2S)-2-(4-iodo-3-methylpyrazol-1-yl)butanoic acid has a molecular weight of 294.09 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-iodo-3-methylpyrazol-1-yl)butanoic acid is sourced from PubChem (CID 95800616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).