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

C8H12N2O3 — CID 83846895

IUPAC2,2-dimethyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid
SMILESCC(C)(Cc1cc(=O)[nH][nH]1)C(=O)O
InChIInChI=1S/C8H12N2O3/c1-8(2,7(12)13)4-5-3-6(11)10-9-5/h3H,4H2,1-2H3,(H,12,13)(H2,9,10,11)
InChIKeyIZMTWZQFPBAEKF-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.36
Rot. Bonds3

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

2,2-dimethyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid (PubChem CID 83846895) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2,2-dimethyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid
PubChem CID83846895
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name2,2-dimethyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid
SMILESCC(C)(Cc1cc(=O)[nH][nH]1)C(=O)O
InChIInChI=1S/C8H12N2O3/c1-8(2,7(12)13)4-5-3-6(11)10-9-5/h3H,4H2,1-2H3,(H,12,13)(H2,9,10,11)
InChIKeyIZMTWZQFPBAEKF-UHFFFAOYSA-N
XLogP0.36
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid (CID 83846895) is 2,2-dimethyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid is CC(C)(Cc1cc(=O)[nH][nH]1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid?
The InChIKey is IZMTWZQFPBAEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-8(2,7(12)13)4-5-3-6(11)10-9-5/h3H,4H2,1-2H3,(H,12,13)(H2,9,10,11).
What are the key properties of 2,2-dimethyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid?
2,2-dimethyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid has a molecular weight of 184.19 g/mol, XLogP of 0.36, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid is sourced from PubChem (CID 83846895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).