3-tert-butyl-5-oxo-1,2-dihydropyrazole-4-carboxylic acid

C8H12N2O3 — CID 84659503

IUPAC3-tert-butyl-5-oxo-1,2-dihydropyrazole-4-carboxylic acid
SMILESCC(C)(C)c1[nH][nH]c(=O)c1C(=O)O
InChIInChI=1S/C8H12N2O3/c1-8(2,3)5-4(7(12)13)6(11)10-9-5/h1-3H3,(H,12,13)(H2,9,10,11)
InChIKeyNBJLUFHGTRKXAO-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.70
Rot. Bonds1

About 3-tert-butyl-5-oxo-1,2-dihydropyrazole-4-carboxylic acid

3-tert-butyl-5-oxo-1,2-dihydropyrazole-4-carboxylic acid (PubChem CID 84659503) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 3-tert-butyl-5-oxo-1,2-dihydropyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-5-oxo-1,2-dihydropyrazole-4-carboxylic acid
PubChem CID84659503
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name3-tert-butyl-5-oxo-1,2-dihydropyrazole-4-carboxylic acid
SMILESCC(C)(C)c1[nH][nH]c(=O)c1C(=O)O
InChIInChI=1S/C8H12N2O3/c1-8(2,3)5-4(7(12)13)6(11)10-9-5/h1-3H3,(H,12,13)(H2,9,10,11)
InChIKeyNBJLUFHGTRKXAO-UHFFFAOYSA-N
XLogP0.70
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-oxo-1,2-dihydropyrazole-4-carboxylic acid?
The IUPAC name of 3-tert-butyl-5-oxo-1,2-dihydropyrazole-4-carboxylic acid (CID 84659503) is 3-tert-butyl-5-oxo-1,2-dihydropyrazole-4-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-5-oxo-1,2-dihydropyrazole-4-carboxylic acid?
The canonical SMILES for 3-tert-butyl-5-oxo-1,2-dihydropyrazole-4-carboxylic acid is CC(C)(C)c1[nH][nH]c(=O)c1C(=O)O.
What is the InChIKey of 3-tert-butyl-5-oxo-1,2-dihydropyrazole-4-carboxylic acid?
The InChIKey is NBJLUFHGTRKXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-8(2,3)5-4(7(12)13)6(11)10-9-5/h1-3H3,(H,12,13)(H2,9,10,11).
What are the key properties of 3-tert-butyl-5-oxo-1,2-dihydropyrazole-4-carboxylic acid?
3-tert-butyl-5-oxo-1,2-dihydropyrazole-4-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 0.70, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-oxo-1,2-dihydropyrazole-4-carboxylic acid is sourced from PubChem (CID 84659503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).