(2S)-2-[4-(2-carboxyethenyl)pyrazol-1-yl]propanoic acid

C9H10N2O4 — CID 169460668

IUPAC(2S)-2-[4-(2-carboxyethenyl)pyrazol-1-yl]propanoic acid
SMILESC[C@@H](C(=O)O)n1cc(C=CC(=O)O)cn1
InChIInChI=1S/C9H10N2O4/c1-6(9(14)15)11-5-7(4-10-11)2-3-8(12)13/h2-6H,1H3,(H,12,13)(H,14,15)/t6-/m0/s1
InChIKeyIRQNLMKFSMNFJL-LURJTMIESA-N
MW210.19 g/mol
LogP0.63
Rot. Bonds4

About (2S)-2-[4-(2-carboxyethenyl)pyrazol-1-yl]propanoic acid

(2S)-2-[4-(2-carboxyethenyl)pyrazol-1-yl]propanoic acid (PubChem CID 169460668) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is (2S)-2-[4-(2-carboxyethenyl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(2-carboxyethenyl)pyrazol-1-yl]propanoic acid
PubChem CID169460668
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Name(2S)-2-[4-(2-carboxyethenyl)pyrazol-1-yl]propanoic acid
SMILESC[C@@H](C(=O)O)n1cc(C=CC(=O)O)cn1
InChIInChI=1S/C9H10N2O4/c1-6(9(14)15)11-5-7(4-10-11)2-3-8(12)13/h2-6H,1H3,(H,12,13)(H,14,15)/t6-/m0/s1
InChIKeyIRQNLMKFSMNFJL-LURJTMIESA-N
XLogP0.63
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[4-(4-chlorobut-1-enyl)pyrazol-1-yl]propanoic acid
CID 170499477
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CID 169457557
(2S)-2-[4-(4-ethoxy-4-oxobut-1-enyl)pyrazol-1-yl]propanoic acid
CID 170796482
(2S)-2-(4-chloropyrazol-1-yl)propanoic acid
CID 7026118
2-(4-carbamoylpyrazol-1-yl)propanoic acid
CID 19623315
(2S)-2-[4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]pyrazol-1-yl]propanoic acid
CID 169471962
(1E,4E)-1,5-bis(1-methylpyrazol-4-yl)penta-1,4-dien-3-one
CID 122177397
(2S)-2-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]pyrazol-1-yl]propanoic acid
CID 169469905
(E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-4-yl]prop-2-enoic acid
CID 122241003
(2S)-2-[4-(4-fluorophenyl)pyrazol-1-yl]propanoic acid
CID 97034160
2-[4-(diethylcarbamoyl)pyrazol-1-yl]propanoic acid
CID 19622048
(2S)-2-[4-(3-bromo-1,2-dihydroxypropyl)pyrazol-1-yl]propanoic acid
CID 171860358

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2-carboxyethenyl)pyrazol-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[4-(2-carboxyethenyl)pyrazol-1-yl]propanoic acid (CID 169460668) is (2S)-2-[4-(2-carboxyethenyl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[4-(2-carboxyethenyl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[4-(2-carboxyethenyl)pyrazol-1-yl]propanoic acid is C[C@@H](C(=O)O)n1cc(C=CC(=O)O)cn1.
What is the InChIKey of (2S)-2-[4-(2-carboxyethenyl)pyrazol-1-yl]propanoic acid?
The InChIKey is IRQNLMKFSMNFJL-LURJTMIESA-N. The full InChI is InChI=1S/C9H10N2O4/c1-6(9(14)15)11-5-7(4-10-11)2-3-8(12)13/h2-6H,1H3,(H,12,13)(H,14,15)/t6-/m0/s1.
What are the key properties of (2S)-2-[4-(2-carboxyethenyl)pyrazol-1-yl]propanoic acid?
(2S)-2-[4-(2-carboxyethenyl)pyrazol-1-yl]propanoic acid has a molecular weight of 210.19 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2-carboxyethenyl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 169460668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).