5-tert-butyl-4-chloro-1-(2-methoxyphenyl)pyrazole-3-carboxylic acid

C15H17ClN2O3 — CID 63033848

IUPAC5-tert-butyl-4-chloro-1-(2-methoxyphenyl)pyrazole-3-carboxylic acid
SMILESCOc1ccccc1-n1nc(C(=O)O)c(Cl)c1C(C)(C)C
InChIInChI=1S/C15H17ClN2O3/c1-15(2,3)13-11(16)12(14(19)20)17-18(13)9-7-5-6-8-10(9)21-4/h5-8H,1-4H3,(H,19,20)
InChIKeySQUCYPCOBNQSRG-UHFFFAOYSA-N
MW308.76 g/mol
LogP3.53
Rot. Bonds3

About 5-tert-butyl-4-chloro-1-(2-methoxyphenyl)pyrazole-3-carboxylic acid

5-tert-butyl-4-chloro-1-(2-methoxyphenyl)pyrazole-3-carboxylic acid (PubChem CID 63033848) has the molecular formula C15H17ClN2O3 and a molecular weight of 308.76 g/mol. Its IUPAC name is 5-tert-butyl-4-chloro-1-(2-methoxyphenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-4-chloro-1-(2-methoxyphenyl)pyrazole-3-carboxylic acid
PubChem CID63033848
Molecular FormulaC15H17ClN2O3
Molecular Weight308.76 g/mol
Exact Mass308.09
IUPAC Name5-tert-butyl-4-chloro-1-(2-methoxyphenyl)pyrazole-3-carboxylic acid
SMILESCOc1ccccc1-n1nc(C(=O)O)c(Cl)c1C(C)(C)C
InChIInChI=1S/C15H17ClN2O3/c1-15(2,3)13-11(16)12(14(19)20)17-18(13)9-7-5-6-8-10(9)21-4/h5-8H,1-4H3,(H,19,20)
InChIKeySQUCYPCOBNQSRG-UHFFFAOYSA-N
XLogP3.53
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methoxyphenyl)-5-phenyltriazole-4-carboxylic acid
CID 56768648
5-chloro-1-(2-methoxyphenyl)-3-propan-2-ylpyrazole-4-carboxylic acid
CID 63033151
1-(2-methoxyphenyl)-6-oxopyridazine-3-carboxylic acid
CID 46708109
1-(2-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 71563706
1-(2-methoxyphenyl)-6-methyl-4-oxopyridazine-3-carbonyl chloride
CID 82419537
6-(2,2-dimethylpropanoyl)-2-(2-methoxyphenyl)-3-oxopyridazine-4-carboxylic acid
CID 100785984
1-(2-methoxyphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 45030984
3-tert-butyl-1-(2-methoxyphenyl)-5-propan-2-ylpyrazole
CID 58171700
4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-(2-methoxyphenyl)phthalazin-1-one
CID 3711758
1-(2-methoxyphenyl)-5-propylpyrazole-3-carboxylic acid
CID 82361800
4-[[4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carbonyl]amino]benzoic acid
CID 108798433
1-(2-methoxyphenyl)-5-pentan-3-ylpyrazole-3-carboxylic acid
CID 82361926

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-chloro-1-(2-methoxyphenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 5-tert-butyl-4-chloro-1-(2-methoxyphenyl)pyrazole-3-carboxylic acid (CID 63033848) is 5-tert-butyl-4-chloro-1-(2-methoxyphenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-4-chloro-1-(2-methoxyphenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 5-tert-butyl-4-chloro-1-(2-methoxyphenyl)pyrazole-3-carboxylic acid is COc1ccccc1-n1nc(C(=O)O)c(Cl)c1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-4-chloro-1-(2-methoxyphenyl)pyrazole-3-carboxylic acid?
The InChIKey is SQUCYPCOBNQSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O3/c1-15(2,3)13-11(16)12(14(19)20)17-18(13)9-7-5-6-8-10(9)21-4/h5-8H,1-4H3,(H,19,20).
What are the key properties of 5-tert-butyl-4-chloro-1-(2-methoxyphenyl)pyrazole-3-carboxylic acid?
5-tert-butyl-4-chloro-1-(2-methoxyphenyl)pyrazole-3-carboxylic acid has a molecular weight of 308.76 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-chloro-1-(2-methoxyphenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 63033848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).