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

C7H10N2O3 — CID 82412564

IUPAC3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid
SMILESCc1c(CCC(=O)O)[nH][nH]c1=O
InChIInChI=1S/C7H10N2O3/c1-4-5(2-3-6(10)11)8-9-7(4)12/h2-3H2,1H3,(H,10,11)(H2,8,9,12)
InChIKeyUKPUBDMWYBEXFH-UHFFFAOYSA-N
MW170.17 g/mol
LogP0.03
Rot. Bonds3

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

3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid (PubChem CID 82412564) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is 3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid
PubChem CID82412564
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Name3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid
SMILESCc1c(CCC(=O)O)[nH][nH]c1=O
InChIInChI=1S/C7H10N2O3/c1-4-5(2-3-6(10)11)8-9-7(4)12/h2-3H2,1H3,(H,10,11)(H2,8,9,12)
InChIKeyUKPUBDMWYBEXFH-UHFFFAOYSA-N
XLogP0.03
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 ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid?
The IUPAC name of 3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid (CID 82412564) is 3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid.
What is the SMILES notation for 3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid?
The canonical SMILES for 3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid is Cc1c(CCC(=O)O)[nH][nH]c1=O.
What is the InChIKey of 3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid?
The InChIKey is UKPUBDMWYBEXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3/c1-4-5(2-3-6(10)11)8-9-7(4)12/h2-3H2,1H3,(H,10,11)(H2,8,9,12).
What are the key properties of 3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid?
3-(4-methyl-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 3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid is sourced from PubChem (CID 82412564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).