3-[5-(carboxymethyl)-3-oxo-1H-pyrazol-2-yl]propanoic acid

C8H10N2O5 — CID 73013116

IUPAC3-[5-(carboxymethyl)-3-oxo-1H-pyrazol-2-yl]propanoic acid
SMILESO=C(O)CCn1[nH]c(CC(=O)O)cc1=O
InChIInChI=1S/C8H10N2O5/c11-6-3-5(4-8(14)15)9-10(6)2-1-7(12)13/h3,9H,1-2,4H2,(H,12,13)(H,14,15)
InChIKeyVACNUCIWVNKGQT-UHFFFAOYSA-N
MW214.18 g/mol
LogP-0.72
Rot. Bonds5

About 3-[5-(carboxymethyl)-3-oxo-1H-pyrazol-2-yl]propanoic acid

3-[5-(carboxymethyl)-3-oxo-1H-pyrazol-2-yl]propanoic acid (PubChem CID 73013116) has the molecular formula C8H10N2O5 and a molecular weight of 214.18 g/mol. Its IUPAC name is 3-[5-(carboxymethyl)-3-oxo-1H-pyrazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(carboxymethyl)-3-oxo-1H-pyrazol-2-yl]propanoic acid
PubChem CID73013116
Molecular FormulaC8H10N2O5
Molecular Weight214.18 g/mol
Exact Mass214.06
IUPAC Name3-[5-(carboxymethyl)-3-oxo-1H-pyrazol-2-yl]propanoic acid
SMILESO=C(O)CCn1[nH]c(CC(=O)O)cc1=O
InChIInChI=1S/C8H10N2O5/c11-6-3-5(4-8(14)15)9-10(6)2-1-7(12)13/h3,9H,1-2,4H2,(H,12,13)(H,14,15)
InChIKeyVACNUCIWVNKGQT-UHFFFAOYSA-N
XLogP-0.72
TPSA112.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(carboxymethyl)-3-oxo-1H-pyrazol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(carboxymethyl)-3-oxo-1H-pyrazol-2-yl]propanoic acid (CID 73013116) is 3-[5-(carboxymethyl)-3-oxo-1H-pyrazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(carboxymethyl)-3-oxo-1H-pyrazol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(carboxymethyl)-3-oxo-1H-pyrazol-2-yl]propanoic acid is O=C(O)CCn1[nH]c(CC(=O)O)cc1=O.
What is the InChIKey of 3-[5-(carboxymethyl)-3-oxo-1H-pyrazol-2-yl]propanoic acid?
The InChIKey is VACNUCIWVNKGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O5/c11-6-3-5(4-8(14)15)9-10(6)2-1-7(12)13/h3,9H,1-2,4H2,(H,12,13)(H,14,15).
What are the key properties of 3-[5-(carboxymethyl)-3-oxo-1H-pyrazol-2-yl]propanoic acid?
3-[5-(carboxymethyl)-3-oxo-1H-pyrazol-2-yl]propanoic acid has a molecular weight of 214.18 g/mol, XLogP of -0.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(carboxymethyl)-3-oxo-1H-pyrazol-2-yl]propanoic acid is sourced from PubChem (CID 73013116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).