(2S)-2-[4-(3-bromo-1,2-dihydroxypropyl)pyrazol-1-yl]propanoic acid

C9H13BrN2O4 — CID 171860358

IUPAC(2S)-2-[4-(3-bromo-1,2-dihydroxypropyl)pyrazol-1-yl]propanoic acid
SMILESC[C@@H](C(=O)O)n1cc(C(O)C(O)CBr)cn1
InChIInChI=1S/C9H13BrN2O4/c1-5(9(15)16)12-4-6(3-11-12)8(14)7(13)2-10/h3-5,7-8,13-14H,2H2,1H3,(H,15,16)/t5-,7?,8?/m0/s1
InChIKeyXSWSICZLUGSOIJ-JADALISFSA-N
MW293.12 g/mol
LogP0.32
Rot. Bonds5

About (2S)-2-[4-(3-bromo-1,2-dihydroxypropyl)pyrazol-1-yl]propanoic acid

(2S)-2-[4-(3-bromo-1,2-dihydroxypropyl)pyrazol-1-yl]propanoic acid (PubChem CID 171860358) has the molecular formula C9H13BrN2O4 and a molecular weight of 293.12 g/mol. Its IUPAC name is (2S)-2-[4-(3-bromo-1,2-dihydroxypropyl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(3-bromo-1,2-dihydroxypropyl)pyrazol-1-yl]propanoic acid
PubChem CID171860358
Molecular FormulaC9H13BrN2O4
Molecular Weight293.12 g/mol
Exact Mass292.01
IUPAC Name(2S)-2-[4-(3-bromo-1,2-dihydroxypropyl)pyrazol-1-yl]propanoic acid
SMILESC[C@@H](C(=O)O)n1cc(C(O)C(O)CBr)cn1
InChIInChI=1S/C9H13BrN2O4/c1-5(9(15)16)12-4-6(3-11-12)8(14)7(13)2-10/h3-5,7-8,13-14H,2H2,1H3,(H,15,16)/t5-,7?,8?/m0/s1
InChIKeyXSWSICZLUGSOIJ-JADALISFSA-N
XLogP0.32
TPSA95.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.12
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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(2S)-2-(4-chloropyrazol-1-yl)propanoic acid
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4-hydroxy-2,3-dimethyl-4-(1-propylpyrazol-4-yl)butanoic acid
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2-(4-carbamoylpyrazol-1-yl)propanoic acid
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(2S)-2-[4-(2-carboxyethenyl)pyrazol-1-yl]propanoic acid
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2-amino-1-(1-propan-2-ylpyrazol-4-yl)propan-1-ol
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(2S)-2-[4-(4-fluorophenyl)pyrazol-1-yl]propanoic acid
CID 97034160
2-[(1-ethylpyrazol-4-yl)-hydroxymethyl]-3-methylbutanoic acid
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CID 112545791

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(3-bromo-1,2-dihydroxypropyl)pyrazol-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[4-(3-bromo-1,2-dihydroxypropyl)pyrazol-1-yl]propanoic acid (CID 171860358) is (2S)-2-[4-(3-bromo-1,2-dihydroxypropyl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[4-(3-bromo-1,2-dihydroxypropyl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[4-(3-bromo-1,2-dihydroxypropyl)pyrazol-1-yl]propanoic acid is C[C@@H](C(=O)O)n1cc(C(O)C(O)CBr)cn1.
What is the InChIKey of (2S)-2-[4-(3-bromo-1,2-dihydroxypropyl)pyrazol-1-yl]propanoic acid?
The InChIKey is XSWSICZLUGSOIJ-JADALISFSA-N. The full InChI is InChI=1S/C9H13BrN2O4/c1-5(9(15)16)12-4-6(3-11-12)8(14)7(13)2-10/h3-5,7-8,13-14H,2H2,1H3,(H,15,16)/t5-,7?,8?/m0/s1.
What are the key properties of (2S)-2-[4-(3-bromo-1,2-dihydroxypropyl)pyrazol-1-yl]propanoic acid?
(2S)-2-[4-(3-bromo-1,2-dihydroxypropyl)pyrazol-1-yl]propanoic acid has a molecular weight of 293.12 g/mol, XLogP of 0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(3-bromo-1,2-dihydroxypropyl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 171860358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).