4-bromo-1-ethyl-5-(4-propylphenyl)pyrazole-3-carboxylic acid

C15H17BrN2O2 — CID 116858315

IUPAC4-bromo-1-ethyl-5-(4-propylphenyl)pyrazole-3-carboxylic acid
SMILESCCCc1ccc(-c2c(Br)c(C(=O)O)nn2CC)cc1
InChIInChI=1S/C15H17BrN2O2/c1-3-5-10-6-8-11(9-7-10)14-12(16)13(15(19)20)17-18(14)4-2/h6-9H,3-5H2,1-2H3,(H,19,20)
InChIKeyZWOVDZHJYPATRF-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.98
Rot. Bonds5

About 4-bromo-1-ethyl-5-(4-propylphenyl)pyrazole-3-carboxylic acid

4-bromo-1-ethyl-5-(4-propylphenyl)pyrazole-3-carboxylic acid (PubChem CID 116858315) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 4-bromo-1-ethyl-5-(4-propylphenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-ethyl-5-(4-propylphenyl)pyrazole-3-carboxylic acid
PubChem CID116858315
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name4-bromo-1-ethyl-5-(4-propylphenyl)pyrazole-3-carboxylic acid
SMILESCCCc1ccc(-c2c(Br)c(C(=O)O)nn2CC)cc1
InChIInChI=1S/C15H17BrN2O2/c1-3-5-10-6-8-11(9-7-10)14-12(16)13(15(19)20)17-18(14)4-2/h6-9H,3-5H2,1-2H3,(H,19,20)
InChIKeyZWOVDZHJYPATRF-UHFFFAOYSA-N
XLogP3.98
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethyl-5-(4-propylphenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-bromo-1-ethyl-5-(4-propylphenyl)pyrazole-3-carboxylic acid (CID 116858315) is 4-bromo-1-ethyl-5-(4-propylphenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-bromo-1-ethyl-5-(4-propylphenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-bromo-1-ethyl-5-(4-propylphenyl)pyrazole-3-carboxylic acid is CCCc1ccc(-c2c(Br)c(C(=O)O)nn2CC)cc1.
What is the InChIKey of 4-bromo-1-ethyl-5-(4-propylphenyl)pyrazole-3-carboxylic acid?
The InChIKey is ZWOVDZHJYPATRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-3-5-10-6-8-11(9-7-10)14-12(16)13(15(19)20)17-18(14)4-2/h6-9H,3-5H2,1-2H3,(H,19,20).
What are the key properties of 4-bromo-1-ethyl-5-(4-propylphenyl)pyrazole-3-carboxylic acid?
4-bromo-1-ethyl-5-(4-propylphenyl)pyrazole-3-carboxylic acid has a molecular weight of 337.22 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethyl-5-(4-propylphenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 116858315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).