(2S)-3-(4-iodopyrazol-1-yl)-2-methylpropanoic acid

C7H9IN2O2 — CID 95371185

IUPAC(2S)-3-(4-iodopyrazol-1-yl)-2-methylpropanoic acid
SMILESC[C@@H](Cn1cc(I)cn1)C(=O)O
InChIInChI=1S/C7H9IN2O2/c1-5(7(11)12)3-10-4-6(8)2-9-10/h2,4-5H,3H2,1H3,(H,11,12)/t5-/m0/s1
InChIKeyYJAYZTBDGHOLTP-YFKPBYRVSA-N
MW280.06 g/mol
LogP1.21
Rot. Bonds3

About (2S)-3-(4-iodopyrazol-1-yl)-2-methylpropanoic acid

(2S)-3-(4-iodopyrazol-1-yl)-2-methylpropanoic acid (PubChem CID 95371185) has the molecular formula C7H9IN2O2 and a molecular weight of 280.06 g/mol. Its IUPAC name is (2S)-3-(4-iodopyrazol-1-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-iodopyrazol-1-yl)-2-methylpropanoic acid
PubChem CID95371185
Molecular FormulaC7H9IN2O2
Molecular Weight280.06 g/mol
Exact Mass279.97
IUPAC Name(2S)-3-(4-iodopyrazol-1-yl)-2-methylpropanoic acid
SMILESC[C@@H](Cn1cc(I)cn1)C(=O)O
InChIInChI=1S/C7H9IN2O2/c1-5(7(11)12)3-10-4-6(8)2-9-10/h2,4-5H,3H2,1H3,(H,11,12)/t5-/m0/s1
InChIKeyYJAYZTBDGHOLTP-YFKPBYRVSA-N
XLogP1.21
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.06
LogP ≤ 51.21
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-(4-iodopyrazol-1-yl)-3-methylbutan-2-one
CID 78997502
1-(2-cyclobutylpropyl)-4-iodopyrazole
CID 130804388
4-(4-iodopyrazol-1-yl)-2-methylbut-2-enoic acid
CID 77075160
3-(4-chloro-3-fluoropyrazol-1-yl)-2-methylpropanoic acid
CID 164664711
3-[4-(4-aminophenyl)pyrazol-1-yl]-2-methylpropanamide
CID 63328310
1-(fluoromethyl)-4-iodopyrazole
CID 170247528
2-[4-[(4-iodopyrazol-1-yl)methyl]phenyl]propanehydrazide
CID 105352253
2-(4-iodopyrazol-1-yl)-1-pyrrolidin-1-ylethanone
CID 5299765
4-[(4-iodopyrazol-1-yl)methyl]-3-methylbenzoic acid
CID 114485641
5-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-3-carboxylic acid
CID 131049334
3-(4-iodopyrazol-1-yl)-2-phenylpropanimidamide
CID 64538321
5-[(4-iodopyrazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 175779529

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-iodopyrazol-1-yl)-2-methylpropanoic acid?
The IUPAC name of (2S)-3-(4-iodopyrazol-1-yl)-2-methylpropanoic acid (CID 95371185) is (2S)-3-(4-iodopyrazol-1-yl)-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-(4-iodopyrazol-1-yl)-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-(4-iodopyrazol-1-yl)-2-methylpropanoic acid is C[C@@H](Cn1cc(I)cn1)C(=O)O.
What is the InChIKey of (2S)-3-(4-iodopyrazol-1-yl)-2-methylpropanoic acid?
The InChIKey is YJAYZTBDGHOLTP-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H9IN2O2/c1-5(7(11)12)3-10-4-6(8)2-9-10/h2,4-5H,3H2,1H3,(H,11,12)/t5-/m0/s1.
What are the key properties of (2S)-3-(4-iodopyrazol-1-yl)-2-methylpropanoic acid?
(2S)-3-(4-iodopyrazol-1-yl)-2-methylpropanoic acid has a molecular weight of 280.06 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-iodopyrazol-1-yl)-2-methylpropanoic acid is sourced from PubChem (CID 95371185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).