5-oxo-4-propan-2-yl-1,4-dihydropyrazole-3-carboxylic acid

C7H10N2O3 — CID 83695384

IUPAC5-oxo-4-propan-2-yl-1,4-dihydropyrazole-3-carboxylic acid
SMILESCC(C)C1C(=O)NN=C1C(=O)O
InChIInChI=1S/C7H10N2O3/c1-3(2)4-5(7(11)12)8-9-6(4)10/h3-4H,1-2H3,(H,9,10)(H,11,12)
InChIKeyCJMGZEMRNZHFDY-UHFFFAOYSA-N
MW170.17 g/mol
LogP-0.17
Rot. Bonds2

About 5-oxo-4-propan-2-yl-1,4-dihydropyrazole-3-carboxylic acid

5-oxo-4-propan-2-yl-1,4-dihydropyrazole-3-carboxylic acid (PubChem CID 83695384) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is 5-oxo-4-propan-2-yl-1,4-dihydropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-oxo-4-propan-2-yl-1,4-dihydropyrazole-3-carboxylic acid
PubChem CID83695384
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Name5-oxo-4-propan-2-yl-1,4-dihydropyrazole-3-carboxylic acid
SMILESCC(C)C1C(=O)NN=C1C(=O)O
InChIInChI=1S/C7H10N2O3/c1-3(2)4-5(7(11)12)8-9-6(4)10/h3-4H,1-2H3,(H,9,10)(H,11,12)
InChIKeyCJMGZEMRNZHFDY-UHFFFAOYSA-N
XLogP-0.17
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-4-propan-2-yl-1,4-dihydropyrazole-3-carboxylic acid?
The IUPAC name of 5-oxo-4-propan-2-yl-1,4-dihydropyrazole-3-carboxylic acid (CID 83695384) is 5-oxo-4-propan-2-yl-1,4-dihydropyrazole-3-carboxylic acid.
What is the SMILES notation for 5-oxo-4-propan-2-yl-1,4-dihydropyrazole-3-carboxylic acid?
The canonical SMILES for 5-oxo-4-propan-2-yl-1,4-dihydropyrazole-3-carboxylic acid is CC(C)C1C(=O)NN=C1C(=O)O.
What is the InChIKey of 5-oxo-4-propan-2-yl-1,4-dihydropyrazole-3-carboxylic acid?
The InChIKey is CJMGZEMRNZHFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3/c1-3(2)4-5(7(11)12)8-9-6(4)10/h3-4H,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 5-oxo-4-propan-2-yl-1,4-dihydropyrazole-3-carboxylic acid?
5-oxo-4-propan-2-yl-1,4-dihydropyrazole-3-carboxylic acid has a molecular weight of 170.17 g/mol, XLogP of -0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-4-propan-2-yl-1,4-dihydropyrazole-3-carboxylic acid is sourced from PubChem (CID 83695384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).