5-tert-butyl-1-(2-carboxyphenyl)pyrazole-4-carboxylic acid

C15H16N2O4 — CID 82361330

IUPAC5-tert-butyl-1-(2-carboxyphenyl)pyrazole-4-carboxylic acid
SMILESCC(C)(C)c1c(C(=O)O)cnn1-c1ccccc1C(=O)O
InChIInChI=1S/C15H16N2O4/c1-15(2,3)12-10(14(20)21)8-16-17(12)11-7-5-4-6-9(11)13(18)19/h4-8H,1-3H3,(H,18,19)(H,20,21)
InChIKeyFKVPCCLQPCSBHD-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.57
Rot. Bonds3

About 5-tert-butyl-1-(2-carboxyphenyl)pyrazole-4-carboxylic acid

5-tert-butyl-1-(2-carboxyphenyl)pyrazole-4-carboxylic acid (PubChem CID 82361330) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 5-tert-butyl-1-(2-carboxyphenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1-(2-carboxyphenyl)pyrazole-4-carboxylic acid
PubChem CID82361330
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name5-tert-butyl-1-(2-carboxyphenyl)pyrazole-4-carboxylic acid
SMILESCC(C)(C)c1c(C(=O)O)cnn1-c1ccccc1C(=O)O
InChIInChI=1S/C15H16N2O4/c1-15(2,3)12-10(14(20)21)8-16-17(12)11-7-5-4-6-9(11)13(18)19/h4-8H,1-3H3,(H,18,19)(H,20,21)
InChIKeyFKVPCCLQPCSBHD-UHFFFAOYSA-N
XLogP2.57
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-tert-butyl-1-(2-ethoxyphenyl)pyrazole-4-carboxylic acid
CID 82361311
1-(2-bromophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 11142236
5-tert-butyl-1-(2,4,6-trimethylphenyl)pyrazole-4-carboxylic acid
CID 82361302
5-tert-butyl-1-(2-ethyl-6-methylphenyl)pyrazole-4-carboxylic acid
CID 82361319
1-(2-bromophenyl)-5-methylpyrazole-4-carboxylic acid
CID 43542795
2-(5-amino-3-tert-butylpyrazol-1-yl)benzoic acid
CID 141134718
5-amino-1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid
CID 82365357
1-(2-hydroxyphenyl)-5-(2-methylpropyl)pyrazole-4-carboxylic acid
CID 82361421
5-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazole-4-carboxylic acid
CID 135132296
5-methyl-1-(2-propan-2-ylphenyl)pyrazole-4-carboxylic acid
CID 82085458
5-ethyl-1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid
CID 82361151
2-(4-methyl-5-oxotetrazol-1-yl)benzoic acid
CID 91482635

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(2-carboxyphenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-tert-butyl-1-(2-carboxyphenyl)pyrazole-4-carboxylic acid (CID 82361330) is 5-tert-butyl-1-(2-carboxyphenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1-(2-carboxyphenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1-(2-carboxyphenyl)pyrazole-4-carboxylic acid is CC(C)(C)c1c(C(=O)O)cnn1-c1ccccc1C(=O)O.
What is the InChIKey of 5-tert-butyl-1-(2-carboxyphenyl)pyrazole-4-carboxylic acid?
The InChIKey is FKVPCCLQPCSBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-15(2,3)12-10(14(20)21)8-16-17(12)11-7-5-4-6-9(11)13(18)19/h4-8H,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 5-tert-butyl-1-(2-carboxyphenyl)pyrazole-4-carboxylic acid?
5-tert-butyl-1-(2-carboxyphenyl)pyrazole-4-carboxylic acid has a molecular weight of 288.30 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(2-carboxyphenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 82361330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).