3-(3-bromophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid

C11H9BrN2O2 — CID 82489335

IUPAC3-(3-bromophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid
SMILESCc1[nH]nc(-c2cccc(Br)c2)c1C(=O)O
InChIInChI=1S/C11H9BrN2O2/c1-6-9(11(15)16)10(14-13-6)7-3-2-4-8(12)5-7/h2-5H,1H3,(H,13,14)(H,15,16)
InChIKeyRFXHWTMEXMRGII-UHFFFAOYSA-N
MW281.11 g/mol
LogP2.85
Rot. Bonds2

About 3-(3-bromophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid

3-(3-bromophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid (PubChem CID 82489335) has the molecular formula C11H9BrN2O2 and a molecular weight of 281.11 g/mol. Its IUPAC name is 3-(3-bromophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-bromophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid
PubChem CID82489335
Molecular FormulaC11H9BrN2O2
Molecular Weight281.11 g/mol
Exact Mass279.98
IUPAC Name3-(3-bromophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid
SMILESCc1[nH]nc(-c2cccc(Br)c2)c1C(=O)O
InChIInChI=1S/C11H9BrN2O2/c1-6-9(11(15)16)10(14-13-6)7-3-2-4-8(12)5-7/h2-5H,1H3,(H,13,14)(H,15,16)
InChIKeyRFXHWTMEXMRGII-UHFFFAOYSA-N
XLogP2.85
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.11
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid
CID 45496321
5-methyl-3-pyridin-4-yl-1H-pyrazole-4-carboxylic acid
CID 83532093
3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid;ethane
CID 143798874
4-(3-bromophenyl)-2-methyl-1H-imidazole-5-carboxylic acid
CID 82307284
5,6-bis(3-bromophenyl)pyrazine-2,3-dicarboxylic acid
CID 132588495
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-4-carboxylic acid
CID 82124091
2-amino-4-(3-bromophenyl)-1H-imidazole-5-carboxylic acid
CID 82489405
5-methyl-3-(4-nitrophenyl)-1H-pyrazole-4-carboxylic acid
CID 54851348
4-(3-bromophenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 82226681
3-(4-methoxy-3-sulfophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid
CID 51056306
4-(3-bromophenyl)thiadiazole-5-carboxylic acid
CID 65207487
4-(3-bromophenyl)-1H-imidazole-5-carboxylic acid
CID 82304699

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 3-(3-bromophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid (CID 82489335) is 3-(3-bromophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(3-bromophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 3-(3-bromophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid is Cc1[nH]nc(-c2cccc(Br)c2)c1C(=O)O.
What is the InChIKey of 3-(3-bromophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid?
The InChIKey is RFXHWTMEXMRGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2/c1-6-9(11(15)16)10(14-13-6)7-3-2-4-8(12)5-7/h2-5H,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-(3-bromophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid?
3-(3-bromophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid has a molecular weight of 281.11 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 82489335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).