4-bromo-1-ethyl-5-(2,3,4-trimethylphenyl)pyrazole-3-carboxylic acid

C15H17BrN2O2 — CID 116858341

IUPAC4-bromo-1-ethyl-5-(2,3,4-trimethylphenyl)pyrazole-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c(Br)c1-c1ccc(C)c(C)c1C
InChIInChI=1S/C15H17BrN2O2/c1-5-18-14(12(16)13(17-18)15(19)20)11-7-6-8(2)9(3)10(11)4/h6-7H,5H2,1-4H3,(H,19,20)
InChIKeyBVSDNUOEWOTXLC-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.96
Rot. Bonds3

About 4-bromo-1-ethyl-5-(2,3,4-trimethylphenyl)pyrazole-3-carboxylic acid

4-bromo-1-ethyl-5-(2,3,4-trimethylphenyl)pyrazole-3-carboxylic acid (PubChem CID 116858341) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 4-bromo-1-ethyl-5-(2,3,4-trimethylphenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-ethyl-5-(2,3,4-trimethylphenyl)pyrazole-3-carboxylic acid
PubChem CID116858341
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name4-bromo-1-ethyl-5-(2,3,4-trimethylphenyl)pyrazole-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c(Br)c1-c1ccc(C)c(C)c1C
InChIInChI=1S/C15H17BrN2O2/c1-5-18-14(12(16)13(17-18)15(19)20)11-7-6-8(2)9(3)10(11)4/h6-7H,5H2,1-4H3,(H,19,20)
InChIKeyBVSDNUOEWOTXLC-UHFFFAOYSA-N
XLogP3.96
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-1-ethyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid
CID 116858302
4-bromo-1-ethyl-5-(3-methylthiophen-2-yl)pyrazole-3-carboxylic acid
CID 116858349
4-bromo-1-ethyl-5-methylpyrazole-3-carboxylic acid
CID 116858299
4-bromo-1-ethyl-5-(4-propylphenyl)pyrazole-3-carboxylic acid
CID 116858315
1-ethyl-4,5-dimethylpyrazole-3-carboxylic acid
CID 89432142
propanoic acid;1,2,3,4-tetramethylbenzene
CID 23621081
2-bromo-3,4-dimethylbenzoic acid
CID 20520739
4-bromo-5-(2-methoxy-3,5-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 116858265
4-bromo-1-methyl-5-naphthalen-1-ylpyrazole-3-carboxylic acid
CID 116858289
4-bromo-1-(2,5-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid
CID 55038033
5-bromo-4-tert-butyl-1-ethylpyrazole-3-carboxylic acid
CID 117246763
1-[6-bromo-3-(2,3,4-trimethylphenyl)-2-pyridinyl]ethanone
CID 156772736

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethyl-5-(2,3,4-trimethylphenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-bromo-1-ethyl-5-(2,3,4-trimethylphenyl)pyrazole-3-carboxylic acid (CID 116858341) is 4-bromo-1-ethyl-5-(2,3,4-trimethylphenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-bromo-1-ethyl-5-(2,3,4-trimethylphenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-bromo-1-ethyl-5-(2,3,4-trimethylphenyl)pyrazole-3-carboxylic acid is CCn1nc(C(=O)O)c(Br)c1-c1ccc(C)c(C)c1C.
What is the InChIKey of 4-bromo-1-ethyl-5-(2,3,4-trimethylphenyl)pyrazole-3-carboxylic acid?
The InChIKey is BVSDNUOEWOTXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-5-18-14(12(16)13(17-18)15(19)20)11-7-6-8(2)9(3)10(11)4/h6-7H,5H2,1-4H3,(H,19,20).
What are the key properties of 4-bromo-1-ethyl-5-(2,3,4-trimethylphenyl)pyrazole-3-carboxylic acid?
4-bromo-1-ethyl-5-(2,3,4-trimethylphenyl)pyrazole-3-carboxylic acid has a molecular weight of 337.22 g/mol, XLogP of 3.96, 3 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-(2,3,4-trimethylphenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 116858341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).