3-(4-tert-butyl-5-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid

C15H18N2O3 — CID 117438355

IUPAC3-(4-tert-butyl-5-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCc1cc(C(C)(C)C)c(O)cc1-c1cc(C(=O)O)[nH]n1
InChIInChI=1S/C15H18N2O3/c1-8-5-10(15(2,3)4)13(18)6-9(8)11-7-12(14(19)20)17-16-11/h5-7,18H,1-4H3,(H,16,17)(H,19,20)
InChIKeyZSFIAILGZAEFNB-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.09
Rot. Bonds2

About 3-(4-tert-butyl-5-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid

3-(4-tert-butyl-5-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 117438355) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-(4-tert-butyl-5-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-tert-butyl-5-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID117438355
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name3-(4-tert-butyl-5-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCc1cc(C(C)(C)C)c(O)cc1-c1cc(C(=O)O)[nH]n1
InChIInChI=1S/C15H18N2O3/c1-8-5-10(15(2,3)4)13(18)6-9(8)11-7-12(14(19)20)17-16-11/h5-7,18H,1-4H3,(H,16,17)(H,19,20)
InChIKeyZSFIAILGZAEFNB-UHFFFAOYSA-N
XLogP3.09
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butyl-5-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(4-tert-butyl-5-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid (CID 117438355) is 3-(4-tert-butyl-5-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-tert-butyl-5-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(4-tert-butyl-5-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid is Cc1cc(C(C)(C)C)c(O)cc1-c1cc(C(=O)O)[nH]n1.
What is the InChIKey of 3-(4-tert-butyl-5-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is ZSFIAILGZAEFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-8-5-10(15(2,3)4)13(18)6-9(8)11-7-12(14(19)20)17-16-11/h5-7,18H,1-4H3,(H,16,17)(H,19,20).
What are the key properties of 3-(4-tert-butyl-5-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid?
3-(4-tert-butyl-5-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 3.09, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butyl-5-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117438355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).