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

C16H19ClN2O2 — CID 43542604

IUPAC3-tert-butyl-5-chloro-1-(3,5-dimethylphenyl)pyrazole-4-carboxylic acid
SMILESCc1cc(C)cc(-n2nc(C(C)(C)C)c(C(=O)O)c2Cl)c1
InChIInChI=1S/C16H19ClN2O2/c1-9-6-10(2)8-11(7-9)19-14(17)12(15(20)21)13(18-19)16(3,4)5/h6-8H,1-5H3,(H,20,21)
InChIKeySKJAHJLOJZYLGH-UHFFFAOYSA-N
MW306.79 g/mol
LogP4.14
Rot. Bonds2

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

3-tert-butyl-5-chloro-1-(3,5-dimethylphenyl)pyrazole-4-carboxylic acid (PubChem CID 43542604) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is 3-tert-butyl-5-chloro-1-(3,5-dimethylphenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-5-chloro-1-(3,5-dimethylphenyl)pyrazole-4-carboxylic acid
PubChem CID43542604
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name3-tert-butyl-5-chloro-1-(3,5-dimethylphenyl)pyrazole-4-carboxylic acid
SMILESCc1cc(C)cc(-n2nc(C(C)(C)C)c(C(=O)O)c2Cl)c1
InChIInChI=1S/C16H19ClN2O2/c1-9-6-10(2)8-11(7-9)19-14(17)12(15(20)21)13(18-19)16(3,4)5/h6-8H,1-5H3,(H,20,21)
InChIKeySKJAHJLOJZYLGH-UHFFFAOYSA-N
XLogP4.14
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-tert-butyl-5-chloro-1-pyridin-4-ylpyrazole-4-carboxylic acid
CID 43543122
3-tert-butyl-5-chloro-1-(2,5-dimethylphenyl)pyrazole-4-carboxylic acid
CID 43328233
5-chloro-1-(3,5-dimethylphenyl)-3-ethylpyrazole-4-carboxylic acid
CID 43542603
5-chloro-1-(3,5-dimethylphenyl)-3-propylpyrazole-4-carboxylic acid
CID 43542601
5-chloro-1-(2,4-dimethylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 43381634
3-tert-butyl-5-chloro-1-propylpyrazole-4-carboxylic acid
CID 61266698
5-tert-butyl-1-(3,5-dimethylphenyl)-4-iodopyrazole-3-carboxylic acid
CID 62874629
5-amino-3-tert-butyl-1-(3-methylphenyl)pyrazole-4-carboxamide
CID 155528637
5-chloro-1-(4-methylphenyl)-3-propylpyrazole-4-carboxylic acid
CID 43328310
5-chloro-1-(3-chloro-4-methylphenyl)-3-ethylpyrazole-4-carboxylic acid
CID 43328292
methyl 5-tert-butyl-1-(3,5-dimethylphenyl)pyrazole-3-carboxylate
CID 62874458
3-tert-butyl-1-(3-fluorophenyl)-5-methoxypyrazole-4-carboxylic acid
CID 117123975

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-chloro-1-(3,5-dimethylphenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 3-tert-butyl-5-chloro-1-(3,5-dimethylphenyl)pyrazole-4-carboxylic acid (CID 43542604) is 3-tert-butyl-5-chloro-1-(3,5-dimethylphenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-5-chloro-1-(3,5-dimethylphenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3-tert-butyl-5-chloro-1-(3,5-dimethylphenyl)pyrazole-4-carboxylic acid is Cc1cc(C)cc(-n2nc(C(C)(C)C)c(C(=O)O)c2Cl)c1.
What is the InChIKey of 3-tert-butyl-5-chloro-1-(3,5-dimethylphenyl)pyrazole-4-carboxylic acid?
The InChIKey is SKJAHJLOJZYLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-9-6-10(2)8-11(7-9)19-14(17)12(15(20)21)13(18-19)16(3,4)5/h6-8H,1-5H3,(H,20,21).
What are the key properties of 3-tert-butyl-5-chloro-1-(3,5-dimethylphenyl)pyrazole-4-carboxylic acid?
3-tert-butyl-5-chloro-1-(3,5-dimethylphenyl)pyrazole-4-carboxylic acid has a molecular weight of 306.79 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-chloro-1-(3,5-dimethylphenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 43542604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).