1-[(4-bromophenyl)methyl]-5-methylpyrazole-3-carboxylic acid

C12H11BrN2O2 — CID 82307972

IUPAC1-[(4-bromophenyl)methyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1Cc1ccc(Br)cc1
InChIInChI=1S/C12H11BrN2O2/c1-8-6-11(12(16)17)14-15(8)7-9-2-4-10(13)5-3-9/h2-6H,7H2,1H3,(H,16,17)
InChIKeyOQPADECOPHABRC-UHFFFAOYSA-N
MW295.14 g/mol
LogP2.70
Rot. Bonds3

About 1-[(4-bromophenyl)methyl]-5-methylpyrazole-3-carboxylic acid

1-[(4-bromophenyl)methyl]-5-methylpyrazole-3-carboxylic acid (PubChem CID 82307972) has the molecular formula C12H11BrN2O2 and a molecular weight of 295.14 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-5-methylpyrazole-3-carboxylic acid
PubChem CID82307972
Molecular FormulaC12H11BrN2O2
Molecular Weight295.14 g/mol
Exact Mass294.00
IUPAC Name1-[(4-bromophenyl)methyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1Cc1ccc(Br)cc1
InChIInChI=1S/C12H11BrN2O2/c1-8-6-11(12(16)17)14-15(8)7-9-2-4-10(13)5-3-9/h2-6H,7H2,1H3,(H,16,17)
InChIKeyOQPADECOPHABRC-UHFFFAOYSA-N
XLogP2.70
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82295045
5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid
CID 162444700
1-(1-benzyl-5-methylpyrazol-3-yl)ethanone
CID 91343966
1-[[4-[(3,5-dicarboxypyrazol-1-yl)methyl]phenyl]methyl]pyrazole-3,5-dicarboxylic acid
CID 141465546
1-[(3-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82295044
1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565465
1-[1-[(4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone
CID 139467373
1-[[5-bromo-2-[(3-bromophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11271578
1-[(4-methylphenyl)methyl]-5-propan-2-ylpyrazole-3-carboxylic acid
CID 82300416
1-benzyl-5-methylpyrazole-3-carbohydrazide
CID 26597167
1-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11269978
N-(4-bromophenyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 94872709

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-[(4-bromophenyl)methyl]-5-methylpyrazole-3-carboxylic acid (CID 82307972) is 1-[(4-bromophenyl)methyl]-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-5-methylpyrazole-3-carboxylic acid is Cc1cc(C(=O)O)nn1Cc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-5-methylpyrazole-3-carboxylic acid?
The InChIKey is OQPADECOPHABRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2/c1-8-6-11(12(16)17)14-15(8)7-9-2-4-10(13)5-3-9/h2-6H,7H2,1H3,(H,16,17).
What are the key properties of 1-[(4-bromophenyl)methyl]-5-methylpyrazole-3-carboxylic acid?
1-[(4-bromophenyl)methyl]-5-methylpyrazole-3-carboxylic acid has a molecular weight of 295.14 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 82307972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).