4-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid

C7H10N2O3 — CID 82412596

IUPAC4-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid
SMILESO=C(O)CCCc1cc(=O)[nH][nH]1
InChIInChI=1S/C7H10N2O3/c10-6-4-5(8-9-6)2-1-3-7(11)12/h4H,1-3H2,(H,11,12)(H2,8,9,10)
InChIKeyQOSWQEOPPJUCNW-UHFFFAOYSA-N
MW170.17 g/mol
LogP0.11
Rot. Bonds4

About 4-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid

4-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid (PubChem CID 82412596) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is 4-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid
PubChem CID82412596
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Name4-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid
SMILESO=C(O)CCCc1cc(=O)[nH][nH]1
InChIInChI=1S/C7H10N2O3/c10-6-4-5(8-9-6)2-1-3-7(11)12/h4H,1-3H2,(H,11,12)(H2,8,9,10)
InChIKeyQOSWQEOPPJUCNW-UHFFFAOYSA-N
XLogP0.11
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid?
The IUPAC name of 4-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid (CID 82412596) is 4-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid.
What is the SMILES notation for 4-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid?
The canonical SMILES for 4-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid is O=C(O)CCCc1cc(=O)[nH][nH]1.
What is the InChIKey of 4-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid?
The InChIKey is QOSWQEOPPJUCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3/c10-6-4-5(8-9-6)2-1-3-7(11)12/h4H,1-3H2,(H,11,12)(H2,8,9,10).
What are the key properties of 4-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid?
4-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid has a molecular weight of 170.17 g/mol, XLogP of 0.11, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid is sourced from PubChem (CID 82412596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).