1-(4-bromo-3-methylphenyl)pyrazole-4-carboxylic acid

C11H9BrN2O2 — CID 82489333

IUPAC1-(4-bromo-3-methylphenyl)pyrazole-4-carboxylic acid
SMILESCc1cc(-n2cc(C(=O)O)cn2)ccc1Br
InChIInChI=1S/C11H9BrN2O2/c1-7-4-9(2-3-10(7)12)14-6-8(5-13-14)11(15)16/h2-6H,1H3,(H,15,16)
InChIKeyWTFVDOWMKNCDDU-UHFFFAOYSA-N
MW281.11 g/mol
LogP2.64
Rot. Bonds2

About 1-(4-bromo-3-methylphenyl)pyrazole-4-carboxylic acid

1-(4-bromo-3-methylphenyl)pyrazole-4-carboxylic acid (PubChem CID 82489333) has the molecular formula C11H9BrN2O2 and a molecular weight of 281.11 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)pyrazole-4-carboxylic acid
PubChem CID82489333
Molecular FormulaC11H9BrN2O2
Molecular Weight281.11 g/mol
Exact Mass279.98
IUPAC Name1-(4-bromo-3-methylphenyl)pyrazole-4-carboxylic acid
SMILESCc1cc(-n2cc(C(=O)O)cn2)ccc1Br
InChIInChI=1S/C11H9BrN2O2/c1-7-4-9(2-3-10(7)12)14-6-8(5-13-14)11(15)16/h2-6H,1H3,(H,15,16)
InChIKeyWTFVDOWMKNCDDU-UHFFFAOYSA-N
XLogP2.64
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.11
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-3-fluorophenyl)pyrazole-4-carboxylic acid
CID 130121157
1-(3-bromo-4-fluorophenyl)pyrazole-4-carboxylic acid
CID 130121228
1-(4-bromophenyl)pyrazole-4-carboxylic acid
CID 11601417
1-naphthalen-2-ylpyrazole-4-carboxylic acid
CID 53415770
1-(4-ethylphenyl)pyrazole-4-carboxylic acid
CID 82365536
1-(4-ethoxycarbonylphenyl)pyrazole-4-carboxylic acid
CID 82365495
2-[1-(4-bromo-3-methylphenyl)pyrazol-4-yl]ethanamine
CID 82307239
1-(3-amino-5-methylphenyl)pyrazole-4-carboxylic acid
CID 69299504
1-(3-methoxycarbonylphenyl)pyrazole-4-carboxylic acid
CID 18613364
1-[[1-(4-bromo-3-methylphenyl)pyrazol-4-yl]methyl]piperazine
CID 84610406
1-(4-butylphenyl)pyrazole-4-carboxylic acid
CID 82365506
1-(3-cyanophenyl)pyrazole-4-carboxylic acid
CID 43542927

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(4-bromo-3-methylphenyl)pyrazole-4-carboxylic acid (CID 82489333) is 1-(4-bromo-3-methylphenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)pyrazole-4-carboxylic acid is Cc1cc(-n2cc(C(=O)O)cn2)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)pyrazole-4-carboxylic acid?
The InChIKey is WTFVDOWMKNCDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2/c1-7-4-9(2-3-10(7)12)14-6-8(5-13-14)11(15)16/h2-6H,1H3,(H,15,16).
What are the key properties of 1-(4-bromo-3-methylphenyl)pyrazole-4-carboxylic acid?
1-(4-bromo-3-methylphenyl)pyrazole-4-carboxylic acid has a molecular weight of 281.11 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 82489333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).