3-(2-aminopropan-2-yl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid

C7H11N3O3 — CID 96626723

IUPAC3-(2-aminopropan-2-yl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid
SMILESCC(C)(N)c1[nH][nH]c(=O)c1C(=O)O
InChIInChI=1S/C7H11N3O3/c1-7(2,8)4-3(6(12)13)5(11)10-9-4/h8H2,1-2H3,(H,12,13)(H2,9,10,11)
InChIKeyJMGQYTJTIYECOQ-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.41
Rot. Bonds2

About 3-(2-aminopropan-2-yl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid

3-(2-aminopropan-2-yl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid (PubChem CID 96626723) has the molecular formula C7H11N3O3 and a molecular weight of 185.18 g/mol. Its IUPAC name is 3-(2-aminopropan-2-yl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-aminopropan-2-yl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid
PubChem CID96626723
Molecular FormulaC7H11N3O3
Molecular Weight185.18 g/mol
Exact Mass185.08
IUPAC Name3-(2-aminopropan-2-yl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid
SMILESCC(C)(N)c1[nH][nH]c(=O)c1C(=O)O
InChIInChI=1S/C7H11N3O3/c1-7(2,8)4-3(6(12)13)5(11)10-9-4/h8H2,1-2H3,(H,12,13)(H2,9,10,11)
InChIKeyJMGQYTJTIYECOQ-UHFFFAOYSA-N
XLogP-0.41
TPSA111.97 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminopropan-2-yl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid?
The IUPAC name of 3-(2-aminopropan-2-yl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid (CID 96626723) is 3-(2-aminopropan-2-yl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(2-aminopropan-2-yl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid?
The canonical SMILES for 3-(2-aminopropan-2-yl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid is CC(C)(N)c1[nH][nH]c(=O)c1C(=O)O.
What is the InChIKey of 3-(2-aminopropan-2-yl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid?
The InChIKey is JMGQYTJTIYECOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3/c1-7(2,8)4-3(6(12)13)5(11)10-9-4/h8H2,1-2H3,(H,12,13)(H2,9,10,11).
What are the key properties of 3-(2-aminopropan-2-yl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid?
3-(2-aminopropan-2-yl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid has a molecular weight of 185.18 g/mol, XLogP of -0.41, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminopropan-2-yl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid is sourced from PubChem (CID 96626723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).