1-(3,3-dimethylbutyl)-4-hydroxypyrazole-3-carboxylic acid

C10H16N2O3 — CID 165464777

IUPAC1-(3,3-dimethylbutyl)-4-hydroxypyrazole-3-carboxylic acid
SMILESCC(C)(C)CCn1cc(O)c(C(=O)O)n1
InChIInChI=1S/C10H16N2O3/c1-10(2,3)4-5-12-6-7(13)8(11-12)9(14)15/h6,13H,4-5H2,1-3H3,(H,14,15)
InChIKeyUAZIFZYHBCCLFG-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.72
Rot. Bonds3

About 1-(3,3-dimethylbutyl)-4-hydroxypyrazole-3-carboxylic acid

1-(3,3-dimethylbutyl)-4-hydroxypyrazole-3-carboxylic acid (PubChem CID 165464777) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-4-hydroxypyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-4-hydroxypyrazole-3-carboxylic acid
PubChem CID165464777
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name1-(3,3-dimethylbutyl)-4-hydroxypyrazole-3-carboxylic acid
SMILESCC(C)(C)CCn1cc(O)c(C(=O)O)n1
InChIInChI=1S/C10H16N2O3/c1-10(2,3)4-5-12-6-7(13)8(11-12)9(14)15/h6,13H,4-5H2,1-3H3,(H,14,15)
InChIKeyUAZIFZYHBCCLFG-UHFFFAOYSA-N
XLogP1.72
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-4-hydroxypyrazole-3-carboxylic acid?
The IUPAC name of 1-(3,3-dimethylbutyl)-4-hydroxypyrazole-3-carboxylic acid (CID 165464777) is 1-(3,3-dimethylbutyl)-4-hydroxypyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-4-hydroxypyrazole-3-carboxylic acid?
The canonical SMILES for 1-(3,3-dimethylbutyl)-4-hydroxypyrazole-3-carboxylic acid is CC(C)(C)CCn1cc(O)c(C(=O)O)n1.
What is the InChIKey of 1-(3,3-dimethylbutyl)-4-hydroxypyrazole-3-carboxylic acid?
The InChIKey is UAZIFZYHBCCLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-10(2,3)4-5-12-6-7(13)8(11-12)9(14)15/h6,13H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 1-(3,3-dimethylbutyl)-4-hydroxypyrazole-3-carboxylic acid?
1-(3,3-dimethylbutyl)-4-hydroxypyrazole-3-carboxylic acid has a molecular weight of 212.25 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)-4-hydroxypyrazole-3-carboxylic acid is sourced from PubChem (CID 165464777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).