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

C16H19IN2O2 — CID 62874629

IUPAC5-tert-butyl-1-(3,5-dimethylphenyl)-4-iodopyrazole-3-carboxylic acid
SMILESCc1cc(C)cc(-n2nc(C(=O)O)c(I)c2C(C)(C)C)c1
InChIInChI=1S/C16H19IN2O2/c1-9-6-10(2)8-11(7-9)19-14(16(3,4)5)12(17)13(18-19)15(20)21/h6-8H,1-5H3,(H,20,21)
InChIKeyBCSYJGXHMUGYGW-UHFFFAOYSA-N
MW398.24 g/mol
LogP4.09
Rot. Bonds2

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

5-tert-butyl-1-(3,5-dimethylphenyl)-4-iodopyrazole-3-carboxylic acid (PubChem CID 62874629) has the molecular formula C16H19IN2O2 and a molecular weight of 398.24 g/mol. Its IUPAC name is 5-tert-butyl-1-(3,5-dimethylphenyl)-4-iodopyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1-(3,5-dimethylphenyl)-4-iodopyrazole-3-carboxylic acid
PubChem CID62874629
Molecular FormulaC16H19IN2O2
Molecular Weight398.24 g/mol
Exact Mass398.05
IUPAC Name5-tert-butyl-1-(3,5-dimethylphenyl)-4-iodopyrazole-3-carboxylic acid
SMILESCc1cc(C)cc(-n2nc(C(=O)O)c(I)c2C(C)(C)C)c1
InChIInChI=1S/C16H19IN2O2/c1-9-6-10(2)8-11(7-9)19-14(16(3,4)5)12(17)13(18-19)15(20)21/h6-8H,1-5H3,(H,20,21)
InChIKeyBCSYJGXHMUGYGW-UHFFFAOYSA-N
XLogP4.09
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.24
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-5-tert-butyl-4-iodopyrazole-3-carboxylic acid
CID 62874801
1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 16771623
3-tert-butyl-5-chloro-1-(3,5-dimethylphenyl)pyrazole-4-carboxylic acid
CID 43542604
methyl 5-tert-butyl-1-(3,5-dimethylphenyl)pyrazole-3-carboxylate
CID 62874458
1-(3,5-dimethylphenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
CID 43652506
5-methyl-2-(4-methylphenyl)triazole-4-carboxylic acid
CID 1476841
1-(3,5-dimethylphenyl)-5-propyltriazole-4-carboxylic acid
CID 43325121
1-(3-fluoro-5-methylphenyl)-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 79044658
6-acetyl-2-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-dione
CID 1479359
1-(3-bromo-5-methylphenyl)-5-methyltriazole-4-carboxylic acid
CID 107584184
1-(3,5-dimethylphenyl)-5-oxo-4-propan-2-yl-1,2,4-triazole-3-carboxylic acid
CID 98019046
5-tert-butyl-1-(2,4,6-trimethylphenyl)pyrazole-4-carboxylic acid
CID 82361302

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(3,5-dimethylphenyl)-4-iodopyrazole-3-carboxylic acid?
The IUPAC name of 5-tert-butyl-1-(3,5-dimethylphenyl)-4-iodopyrazole-3-carboxylic acid (CID 62874629) is 5-tert-butyl-1-(3,5-dimethylphenyl)-4-iodopyrazole-3-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1-(3,5-dimethylphenyl)-4-iodopyrazole-3-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1-(3,5-dimethylphenyl)-4-iodopyrazole-3-carboxylic acid is Cc1cc(C)cc(-n2nc(C(=O)O)c(I)c2C(C)(C)C)c1.
What is the InChIKey of 5-tert-butyl-1-(3,5-dimethylphenyl)-4-iodopyrazole-3-carboxylic acid?
The InChIKey is BCSYJGXHMUGYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19IN2O2/c1-9-6-10(2)8-11(7-9)19-14(16(3,4)5)12(17)13(18-19)15(20)21/h6-8H,1-5H3,(H,20,21).
What are the key properties of 5-tert-butyl-1-(3,5-dimethylphenyl)-4-iodopyrazole-3-carboxylic acid?
5-tert-butyl-1-(3,5-dimethylphenyl)-4-iodopyrazole-3-carboxylic acid has a molecular weight of 398.24 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(3,5-dimethylphenyl)-4-iodopyrazole-3-carboxylic acid is sourced from PubChem (CID 62874629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).