3-tert-butyl-1-(2,5-dimethylphenyl)pyrazole-4-carboxylic acid

C16H20N2O2 — CID 43324448

IUPAC3-tert-butyl-1-(2,5-dimethylphenyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(C)c(-n2cc(C(=O)O)c(C(C)(C)C)n2)c1
InChIInChI=1S/C16H20N2O2/c1-10-6-7-11(2)13(8-10)18-9-12(15(19)20)14(17-18)16(3,4)5/h6-9H,1-5H3,(H,19,20)
InChIKeyAXPXRFIBHSBBHH-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.48
Rot. Bonds2

About 3-tert-butyl-1-(2,5-dimethylphenyl)pyrazole-4-carboxylic acid

3-tert-butyl-1-(2,5-dimethylphenyl)pyrazole-4-carboxylic acid (PubChem CID 43324448) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-tert-butyl-1-(2,5-dimethylphenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-1-(2,5-dimethylphenyl)pyrazole-4-carboxylic acid
PubChem CID43324448
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3-tert-butyl-1-(2,5-dimethylphenyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(C)c(-n2cc(C(=O)O)c(C(C)(C)C)n2)c1
InChIInChI=1S/C16H20N2O2/c1-10-6-7-11(2)13(8-10)18-9-12(15(19)20)14(17-18)16(3,4)5/h6-9H,1-5H3,(H,19,20)
InChIKeyAXPXRFIBHSBBHH-UHFFFAOYSA-N
XLogP3.48
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-tert-butyl-5-chloro-1-(2,5-dimethylphenyl)pyrazole-4-carboxylic acid
CID 43328233
1-(2,4-dimethylphenyl)-3-ethylpyrazole-4-carboxylic acid
CID 82294247
2-[4-bromo-1-(2,5-dimethylphenyl)pyrazol-3-yl]-2-methylpropan-1-amine
CID 116818956
3-tert-butyl-1-[(2-methylphenyl)methyl]pyrazole-4-carboxylic acid
CID 63272591
1-(2,5-dimethylphenyl)-6-methyl-4-oxopyridine-3-carboxylic acid
CID 82420382
4-methyl-2-(3-methylpyrazol-1-yl)benzoic acid
CID 62702386
1-(2-chloro-5-methylphenyl)-4-methylpyrazole-3-carboxylic acid
CID 107626269
3-(2,5-dimethylphenyl)-1-methylpyrazole-4-carboxylic acid
CID 43141377
2-(2,5-dimethylphenyl)-4,5-dimethyltriazole
CID 54146141
2-carboxy-5-methylphenolate
CID 54675829
3-[(3-tert-butyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid
CID 119351332
4-methyl-3-[4-(4-methylphenyl)triazol-1-yl]benzoic acid
CID 82369930

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(2,5-dimethylphenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 3-tert-butyl-1-(2,5-dimethylphenyl)pyrazole-4-carboxylic acid (CID 43324448) is 3-tert-butyl-1-(2,5-dimethylphenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-1-(2,5-dimethylphenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3-tert-butyl-1-(2,5-dimethylphenyl)pyrazole-4-carboxylic acid is Cc1ccc(C)c(-n2cc(C(=O)O)c(C(C)(C)C)n2)c1.
What is the InChIKey of 3-tert-butyl-1-(2,5-dimethylphenyl)pyrazole-4-carboxylic acid?
The InChIKey is AXPXRFIBHSBBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-10-6-7-11(2)13(8-10)18-9-12(15(19)20)14(17-18)16(3,4)5/h6-9H,1-5H3,(H,19,20).
What are the key properties of 3-tert-butyl-1-(2,5-dimethylphenyl)pyrazole-4-carboxylic acid?
3-tert-butyl-1-(2,5-dimethylphenyl)pyrazole-4-carboxylic acid has a molecular weight of 272.35 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(2,5-dimethylphenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 43324448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).