4-bromo-1-(4-ethoxyphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid

C15H17BrN2O3 — CID 107958266

IUPAC4-bromo-1-(4-ethoxyphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid
SMILESCCOc1ccc(-n2nc(C(=O)O)c(Br)c2C(C)C)cc1
InChIInChI=1S/C15H17BrN2O3/c1-4-21-11-7-5-10(6-8-11)18-14(9(2)3)12(16)13(17-18)15(19)20/h5-9H,4H2,1-3H3,(H,19,20)
InChIKeyVELVLMQIKHDCGT-UHFFFAOYSA-N
MW353.22 g/mol
LogP3.86
Rot. Bonds5

About 4-bromo-1-(4-ethoxyphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid

4-bromo-1-(4-ethoxyphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid (PubChem CID 107958266) has the molecular formula C15H17BrN2O3 and a molecular weight of 353.22 g/mol. Its IUPAC name is 4-bromo-1-(4-ethoxyphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-(4-ethoxyphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid
PubChem CID107958266
Molecular FormulaC15H17BrN2O3
Molecular Weight353.22 g/mol
Exact Mass352.04
IUPAC Name4-bromo-1-(4-ethoxyphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid
SMILESCCOc1ccc(-n2nc(C(=O)O)c(Br)c2C(C)C)cc1
InChIInChI=1S/C15H17BrN2O3/c1-4-21-11-7-5-10(6-8-11)18-14(9(2)3)12(16)13(17-18)15(19)20/h5-9H,4H2,1-3H3,(H,19,20)
InChIKeyVELVLMQIKHDCGT-UHFFFAOYSA-N
XLogP3.86
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-ethoxyphenyl)-4-[[4-(2-methylpropoxy)benzoyl]amino]-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid
CID 127045716
1-(4-ethoxyphenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
CID 43652311
4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carboxylic acid
CID 62269242
1-(4-ethoxyphenyl)-4-(hydroxymethyl)pyrazole-3-carboxylic acid
CID 82133213
1-(4-ethoxyphenyl)-5-methylpyrazole-4-carboxylic acid
CID 82086071
ethyl 4-acetyl-1-(4-ethoxyphenyl)-5-methylpyrazole-3-carboxylate
CID 1234267
[1-(4-ethoxyphenyl)-5-propan-2-yltriazol-4-yl]methanamine
CID 82196030
4-[(4-tert-butylbenzoyl)amino]-5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid
CID 127045714
N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 31855056
N,3-bis(4-ethoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 20970771
1-(4-ethoxyphenyl)-6-methyl-4-oxopyridazine-3-carbohydrazide
CID 82420049
1-(4-ethoxyphenyl)-4-hydroxy-6-oxopyridazine-3-carbohydrazide
CID 82420002

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(4-ethoxyphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid?
The IUPAC name of 4-bromo-1-(4-ethoxyphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid (CID 107958266) is 4-bromo-1-(4-ethoxyphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-bromo-1-(4-ethoxyphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-bromo-1-(4-ethoxyphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid is CCOc1ccc(-n2nc(C(=O)O)c(Br)c2C(C)C)cc1.
What is the InChIKey of 4-bromo-1-(4-ethoxyphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid?
The InChIKey is VELVLMQIKHDCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3/c1-4-21-11-7-5-10(6-8-11)18-14(9(2)3)12(16)13(17-18)15(19)20/h5-9H,4H2,1-3H3,(H,19,20).
What are the key properties of 4-bromo-1-(4-ethoxyphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid?
4-bromo-1-(4-ethoxyphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid has a molecular weight of 353.22 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(4-ethoxyphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid is sourced from PubChem (CID 107958266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).