3-(1,2-dimethyl-5-oxopyrazol-3-yl)propanoic acid

C8H12N2O3 — CID 83856692

IUPAC3-(1,2-dimethyl-5-oxopyrazol-3-yl)propanoic acid
SMILESCn1c(CCC(=O)O)cc(=O)n1C
InChIInChI=1S/C8H12N2O3/c1-9-6(3-4-8(12)13)5-7(11)10(9)2/h5H,3-4H2,1-2H3,(H,12,13)
InChIKeyDBWCHJBSCYXQJM-UHFFFAOYSA-N
MW184.19 g/mol
LogP-0.26
Rot. Bonds3

About 3-(1,2-dimethyl-5-oxopyrazol-3-yl)propanoic acid

3-(1,2-dimethyl-5-oxopyrazol-3-yl)propanoic acid (PubChem CID 83856692) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 3-(1,2-dimethyl-5-oxopyrazol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(1,2-dimethyl-5-oxopyrazol-3-yl)propanoic acid
PubChem CID83856692
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name3-(1,2-dimethyl-5-oxopyrazol-3-yl)propanoic acid
SMILESCn1c(CCC(=O)O)cc(=O)n1C
InChIInChI=1S/C8H12N2O3/c1-9-6(3-4-8(12)13)5-7(11)10(9)2/h5H,3-4H2,1-2H3,(H,12,13)
InChIKeyDBWCHJBSCYXQJM-UHFFFAOYSA-N
XLogP-0.26
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dimethyl-5-oxopyrazol-3-yl)propanoic acid?
The IUPAC name of 3-(1,2-dimethyl-5-oxopyrazol-3-yl)propanoic acid (CID 83856692) is 3-(1,2-dimethyl-5-oxopyrazol-3-yl)propanoic acid.
What is the SMILES notation for 3-(1,2-dimethyl-5-oxopyrazol-3-yl)propanoic acid?
The canonical SMILES for 3-(1,2-dimethyl-5-oxopyrazol-3-yl)propanoic acid is Cn1c(CCC(=O)O)cc(=O)n1C.
What is the InChIKey of 3-(1,2-dimethyl-5-oxopyrazol-3-yl)propanoic acid?
The InChIKey is DBWCHJBSCYXQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-9-6(3-4-8(12)13)5-7(11)10(9)2/h5H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 3-(1,2-dimethyl-5-oxopyrazol-3-yl)propanoic acid?
3-(1,2-dimethyl-5-oxopyrazol-3-yl)propanoic acid has a molecular weight of 184.19 g/mol, XLogP of -0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dimethyl-5-oxopyrazol-3-yl)propanoic acid is sourced from PubChem (CID 83856692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).