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

C14H15BrN2O2 — CID 116858427

IUPAC4-bromo-1-methyl-3-(2,4,5-trimethylphenyl)pyrazole-5-carboxylic acid
SMILESCc1cc(C)c(-c2nn(C)c(C(=O)O)c2Br)cc1C
InChIInChI=1S/C14H15BrN2O2/c1-7-5-9(3)10(6-8(7)2)12-11(15)13(14(18)19)17(4)16-12/h5-6H,1-4H3,(H,18,19)
InChIKeyURPPEEFJDZTEBU-UHFFFAOYSA-N
MW323.19 g/mol
LogP3.47
Rot. Bonds2

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

4-bromo-1-methyl-3-(2,4,5-trimethylphenyl)pyrazole-5-carboxylic acid (PubChem CID 116858427) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 4-bromo-1-methyl-3-(2,4,5-trimethylphenyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-methyl-3-(2,4,5-trimethylphenyl)pyrazole-5-carboxylic acid
PubChem CID116858427
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name4-bromo-1-methyl-3-(2,4,5-trimethylphenyl)pyrazole-5-carboxylic acid
SMILESCc1cc(C)c(-c2nn(C)c(C(=O)O)c2Br)cc1C
InChIInChI=1S/C14H15BrN2O2/c1-7-5-9(3)10(6-8(7)2)12-11(15)13(14(18)19)17(4)16-12/h5-6H,1-4H3,(H,18,19)
InChIKeyURPPEEFJDZTEBU-UHFFFAOYSA-N
XLogP3.47
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-3-(2,4,5-trimethylphenyl)pyrazole-5-carboxylic acid?
The IUPAC name of 4-bromo-1-methyl-3-(2,4,5-trimethylphenyl)pyrazole-5-carboxylic acid (CID 116858427) is 4-bromo-1-methyl-3-(2,4,5-trimethylphenyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-bromo-1-methyl-3-(2,4,5-trimethylphenyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 4-bromo-1-methyl-3-(2,4,5-trimethylphenyl)pyrazole-5-carboxylic acid is Cc1cc(C)c(-c2nn(C)c(C(=O)O)c2Br)cc1C.
What is the InChIKey of 4-bromo-1-methyl-3-(2,4,5-trimethylphenyl)pyrazole-5-carboxylic acid?
The InChIKey is URPPEEFJDZTEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c1-7-5-9(3)10(6-8(7)2)12-11(15)13(14(18)19)17(4)16-12/h5-6H,1-4H3,(H,18,19).
What are the key properties of 4-bromo-1-methyl-3-(2,4,5-trimethylphenyl)pyrazole-5-carboxylic acid?
4-bromo-1-methyl-3-(2,4,5-trimethylphenyl)pyrazole-5-carboxylic acid has a molecular weight of 323.19 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-3-(2,4,5-trimethylphenyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 116858427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).