1-[(2-bromophenyl)methyl]-3-methylpyrazole-4-carboxylic acid

C12H11BrN2O2 — CID 63276661

IUPAC1-[(2-bromophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
SMILESCc1nn(Cc2ccccc2Br)cc1C(=O)O
InChIInChI=1S/C12H11BrN2O2/c1-8-10(12(16)17)7-15(14-8)6-9-4-2-3-5-11(9)13/h2-5,7H,6H2,1H3,(H,16,17)
InChIKeySHYNQPDECVATOX-UHFFFAOYSA-N
MW295.14 g/mol
LogP2.70
Rot. Bonds3

About 1-[(2-bromophenyl)methyl]-3-methylpyrazole-4-carboxylic acid

1-[(2-bromophenyl)methyl]-3-methylpyrazole-4-carboxylic acid (PubChem CID 63276661) has the molecular formula C12H11BrN2O2 and a molecular weight of 295.14 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-3-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
PubChem CID63276661
Molecular FormulaC12H11BrN2O2
Molecular Weight295.14 g/mol
Exact Mass294.00
IUPAC Name1-[(2-bromophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
SMILESCc1nn(Cc2ccccc2Br)cc1C(=O)O
InChIInChI=1S/C12H11BrN2O2/c1-8-10(12(16)17)7-15(14-8)6-9-4-2-3-5-11(9)13/h2-5,7H,6H2,1H3,(H,16,17)
InChIKeySHYNQPDECVATOX-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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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-3-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[(2-bromophenyl)methyl]-3-methylpyrazole-4-carboxylic acid (CID 63276661) is 1-[(2-bromophenyl)methyl]-3-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-3-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-3-methylpyrazole-4-carboxylic acid is Cc1nn(Cc2ccccc2Br)cc1C(=O)O.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-3-methylpyrazole-4-carboxylic acid?
The InChIKey is SHYNQPDECVATOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2/c1-8-10(12(16)17)7-15(14-8)6-9-4-2-3-5-11(9)13/h2-5,7H,6H2,1H3,(H,16,17).
What are the key properties of 1-[(2-bromophenyl)methyl]-3-methylpyrazole-4-carboxylic acid?
1-[(2-bromophenyl)methyl]-3-methylpyrazole-4-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-[(2-bromophenyl)methyl]-3-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 63276661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).