4-(4-tert-butylphenyl)-1-methylpyrazole-5-carboxylic acid

C15H18N2O2 — CID 82372837

IUPAC4-(4-tert-butylphenyl)-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(-c2ccc(C(C)(C)C)cc2)c1C(=O)O
InChIInChI=1S/C15H18N2O2/c1-15(2,3)11-7-5-10(6-8-11)12-9-16-17(4)13(12)14(18)19/h5-9H,1-4H3,(H,18,19)
InChIKeyPEGQEQATIFUDNJ-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.08
Rot. Bonds2

About 4-(4-tert-butylphenyl)-1-methylpyrazole-5-carboxylic acid

4-(4-tert-butylphenyl)-1-methylpyrazole-5-carboxylic acid (PubChem CID 82372837) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-1-methylpyrazole-5-carboxylic acid
PubChem CID82372837
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name4-(4-tert-butylphenyl)-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(-c2ccc(C(C)(C)C)cc2)c1C(=O)O
InChIInChI=1S/C15H18N2O2/c1-15(2,3)11-7-5-10(6-8-11)12-9-16-17(4)13(12)14(18)19/h5-9H,1-4H3,(H,18,19)
InChIKeyPEGQEQATIFUDNJ-UHFFFAOYSA-N
XLogP3.08
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-(4-tert-butylphenyl)-1-methylpyrazole-5-carboxylic acid (CID 82372837) is 4-(4-tert-butylphenyl)-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-(4-tert-butylphenyl)-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-(4-tert-butylphenyl)-1-methylpyrazole-5-carboxylic acid is Cn1ncc(-c2ccc(C(C)(C)C)cc2)c1C(=O)O.
What is the InChIKey of 4-(4-tert-butylphenyl)-1-methylpyrazole-5-carboxylic acid?
The InChIKey is PEGQEQATIFUDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-15(2,3)11-7-5-10(6-8-11)12-9-16-17(4)13(12)14(18)19/h5-9H,1-4H3,(H,18,19).
What are the key properties of 4-(4-tert-butylphenyl)-1-methylpyrazole-5-carboxylic acid?
4-(4-tert-butylphenyl)-1-methylpyrazole-5-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 82372837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).