3-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]butanoic acid

C8H11N3O4 — CID 140557770

IUPAC3-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)c1cc(=O)[nH][nH]1
InChIInChI=1S/C8H11N3O4/c1-4(2-7(13)14)9-8(15)5-3-6(12)11-10-5/h3-4H,2H2,1H3,(H,9,15)(H,13,14)(H2,10,11,12)
InChIKeyPRRWYBCNLIXRSI-UHFFFAOYSA-N
MW213.19 g/mol
LogP-0.70
Rot. Bonds4

About 3-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]butanoic acid

3-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]butanoic acid (PubChem CID 140557770) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is 3-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]butanoic acid
PubChem CID140557770
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name3-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)c1cc(=O)[nH][nH]1
InChIInChI=1S/C8H11N3O4/c1-4(2-7(13)14)9-8(15)5-3-6(12)11-10-5/h3-4H,2H2,1H3,(H,9,15)(H,13,14)(H2,10,11,12)
InChIKeyPRRWYBCNLIXRSI-UHFFFAOYSA-N
XLogP-0.70
TPSA115.05 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-0.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 3-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]propanoate
CID 70820608
3-[(5-Oxo-1,2-dihydropyrazole-3-carbonyl)amino]propanoic acid
CID 88998072
3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]butanoic acid
CID 43172649
(2S)-3,3-dimethyl-2-[(2-methyl-3-oxo-1H-pyrazole-5-carbonyl)amino]butanoic acid
CID 166392918
2-[(2-methyl-3-oxo-1H-pyrazole-5-carbonyl)amino]butanoic acid
CID 166392919

Frequently Asked Questions

What is the IUPAC name of 3-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]butanoic acid?
The IUPAC name of 3-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]butanoic acid (CID 140557770) is 3-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]butanoic acid is CC(CC(=O)O)NC(=O)c1cc(=O)[nH][nH]1.
What is the InChIKey of 3-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]butanoic acid?
The InChIKey is PRRWYBCNLIXRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/c1-4(2-7(13)14)9-8(15)5-3-6(12)11-10-5/h3-4H,2H2,1H3,(H,9,15)(H,13,14)(H2,10,11,12).
What are the key properties of 3-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]butanoic acid?
3-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]butanoic acid has a molecular weight of 213.19 g/mol, XLogP of -0.70, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 140557770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).