2-methyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid

C7H10N2O3 — CID 83846164

IUPAC2-methyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid
SMILESCC(Cc1cc(=O)[nH][nH]1)C(=O)O
InChIInChI=1S/C7H10N2O3/c1-4(7(11)12)2-5-3-6(10)9-8-5/h3-4H,2H2,1H3,(H,11,12)(H2,8,9,10)
InChIKeyVXMPDVPADQJUGF-UHFFFAOYSA-N
MW170.17 g/mol
LogP-0.03
Rot. Bonds3

About 2-methyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid

2-methyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid (PubChem CID 83846164) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is 2-methyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid
PubChem CID83846164
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Name2-methyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid
SMILESCC(Cc1cc(=O)[nH][nH]1)C(=O)O
InChIInChI=1S/C7H10N2O3/c1-4(7(11)12)2-5-3-6(10)9-8-5/h3-4H,2H2,1H3,(H,11,12)(H2,8,9,10)
InChIKeyVXMPDVPADQJUGF-UHFFFAOYSA-N
XLogP-0.03
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid?
The IUPAC name of 2-methyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid (CID 83846164) is 2-methyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid.
What is the SMILES notation for 2-methyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid?
The canonical SMILES for 2-methyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid is CC(Cc1cc(=O)[nH][nH]1)C(=O)O.
What is the InChIKey of 2-methyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid?
The InChIKey is VXMPDVPADQJUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3/c1-4(7(11)12)2-5-3-6(10)9-8-5/h3-4H,2H2,1H3,(H,11,12)(H2,8,9,10).
What are the key properties of 2-methyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid?
2-methyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid has a molecular weight of 170.17 g/mol, XLogP of -0.03, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid is sourced from PubChem (CID 83846164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).