5-[(2-bromophenyl)methyl]-1H-pyrazole-3-carboxylic acid

C11H9BrN2O2 — CID 115093063

IUPAC5-[(2-bromophenyl)methyl]-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(Cc2ccccc2Br)[nH]n1
InChIInChI=1S/C11H9BrN2O2/c12-9-4-2-1-3-7(9)5-8-6-10(11(15)16)14-13-8/h1-4,6H,5H2,(H,13,14)(H,15,16)
InChIKeyIAZUSBNRDZJIFG-UHFFFAOYSA-N
MW281.11 g/mol
LogP2.46
Rot. Bonds3

About 5-[(2-bromophenyl)methyl]-1H-pyrazole-3-carboxylic acid

5-[(2-bromophenyl)methyl]-1H-pyrazole-3-carboxylic acid (PubChem CID 115093063) has the molecular formula C11H9BrN2O2 and a molecular weight of 281.11 g/mol. Its IUPAC name is 5-[(2-bromophenyl)methyl]-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-bromophenyl)methyl]-1H-pyrazole-3-carboxylic acid
PubChem CID115093063
Molecular FormulaC11H9BrN2O2
Molecular Weight281.11 g/mol
Exact Mass279.98
IUPAC Name5-[(2-bromophenyl)methyl]-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(Cc2ccccc2Br)[nH]n1
InChIInChI=1S/C11H9BrN2O2/c12-9-4-2-1-3-7(9)5-8-6-10(11(15)16)14-13-8/h1-4,6H,5H2,(H,13,14)(H,15,16)
InChIKeyIAZUSBNRDZJIFG-UHFFFAOYSA-N
XLogP2.46
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.11
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid
CID 115093049
5-[(3-hydroxyphenyl)methyl]-1H-pyrazole-3-carboxylic acid
CID 115093007
5-[(4-bromo-1H-pyrazole-5-carbonyl)oxymethyl]-1H-pyrazole-3-carboxylic acid
CID 129227575
5-[(2-hydroxyphenoxy)methyl]-1H-pyrazole-3-carboxylic acid
CID 117215961
[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate
CID 55546783
5-[(2-bromophenyl)methyl]-3-(4-methoxyphenyl)-1H-pyrazole
CID 102325228
4-[(2-bromophenyl)methyl]benzoic acid
CID 116927223
4-[2-[(2-bromophenyl)methyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
CID 79690281
azepan-1-yl-(5-benzyl-1H-pyrazol-3-yl)methanone
CID 169082729
5-(ethylsulfonylmethyl)-1H-pyrazole-3-carboxylic acid
CID 58810610
2-[(2-bromophenyl)methyl]-1,3-oxazole-5-carboxylic acid
CID 82378595
3-amino-N-[(2-bromophenyl)methyl]-N-methyl-1H-pyrazole-5-carboxamide
CID 64523107

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromophenyl)methyl]-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-[(2-bromophenyl)methyl]-1H-pyrazole-3-carboxylic acid (CID 115093063) is 5-[(2-bromophenyl)methyl]-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[(2-bromophenyl)methyl]-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-[(2-bromophenyl)methyl]-1H-pyrazole-3-carboxylic acid is O=C(O)c1cc(Cc2ccccc2Br)[nH]n1.
What is the InChIKey of 5-[(2-bromophenyl)methyl]-1H-pyrazole-3-carboxylic acid?
The InChIKey is IAZUSBNRDZJIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2/c12-9-4-2-1-3-7(9)5-8-6-10(11(15)16)14-13-8/h1-4,6H,5H2,(H,13,14)(H,15,16).
What are the key properties of 5-[(2-bromophenyl)methyl]-1H-pyrazole-3-carboxylic acid?
5-[(2-bromophenyl)methyl]-1H-pyrazole-3-carboxylic acid has a molecular weight of 281.11 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromophenyl)methyl]-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 115093063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).