5-amino-1-(4-tert-butylphenyl)pyrazole-4-carboxylic acid

C14H17N3O2 — CID 82089868

IUPAC5-amino-1-(4-tert-butylphenyl)pyrazole-4-carboxylic acid
SMILESCC(C)(C)c1ccc(-n2ncc(C(=O)O)c2N)cc1
InChIInChI=1S/C14H17N3O2/c1-14(2,3)9-4-6-10(7-5-9)17-12(15)11(8-16-17)13(18)19/h4-8H,15H2,1-3H3,(H,18,19)
InChIKeyWNYJKBODSPUSGO-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.45
Rot. Bonds2

About 5-amino-1-(4-tert-butylphenyl)pyrazole-4-carboxylic acid

5-amino-1-(4-tert-butylphenyl)pyrazole-4-carboxylic acid (PubChem CID 82089868) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 5-amino-1-(4-tert-butylphenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-(4-tert-butylphenyl)pyrazole-4-carboxylic acid
PubChem CID82089868
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name5-amino-1-(4-tert-butylphenyl)pyrazole-4-carboxylic acid
SMILESCC(C)(C)c1ccc(-n2ncc(C(=O)O)c2N)cc1
InChIInChI=1S/C14H17N3O2/c1-14(2,3)9-4-6-10(7-5-9)17-12(15)11(8-16-17)13(18)19/h4-8H,15H2,1-3H3,(H,18,19)
InChIKeyWNYJKBODSPUSGO-UHFFFAOYSA-N
XLogP2.45
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(4-tert-butylphenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-amino-1-(4-tert-butylphenyl)pyrazole-4-carboxylic acid (CID 82089868) is 5-amino-1-(4-tert-butylphenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-amino-1-(4-tert-butylphenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-amino-1-(4-tert-butylphenyl)pyrazole-4-carboxylic acid is CC(C)(C)c1ccc(-n2ncc(C(=O)O)c2N)cc1.
What is the InChIKey of 5-amino-1-(4-tert-butylphenyl)pyrazole-4-carboxylic acid?
The InChIKey is WNYJKBODSPUSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-14(2,3)9-4-6-10(7-5-9)17-12(15)11(8-16-17)13(18)19/h4-8H,15H2,1-3H3,(H,18,19).
What are the key properties of 5-amino-1-(4-tert-butylphenyl)pyrazole-4-carboxylic acid?
5-amino-1-(4-tert-butylphenyl)pyrazole-4-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(4-tert-butylphenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 82089868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).