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

C12H11BrN2O2 — CID 82489968

IUPAC3-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid
SMILESCc1[nH]nc(Cc2ccc(Br)cc2)c1C(=O)O
InChIInChI=1S/C12H11BrN2O2/c1-7-11(12(16)17)10(15-14-7)6-8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyPDHDZQWBXBHTNL-UHFFFAOYSA-N
MW295.14 g/mol
LogP2.77
Rot. Bonds3

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

3-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid (PubChem CID 82489968) has the molecular formula C12H11BrN2O2 and a molecular weight of 295.14 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid
PubChem CID82489968
Molecular FormulaC12H11BrN2O2
Molecular Weight295.14 g/mol
Exact Mass294.00
IUPAC Name3-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid
SMILESCc1[nH]nc(Cc2ccc(Br)cc2)c1C(=O)O
InChIInChI=1S/C12H11BrN2O2/c1-7-11(12(16)17)10(15-14-7)6-8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyPDHDZQWBXBHTNL-UHFFFAOYSA-N
XLogP2.77
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 3-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid (CID 82489968) is 3-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 3-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid is Cc1[nH]nc(Cc2ccc(Br)cc2)c1C(=O)O.
What is the InChIKey of 3-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid?
The InChIKey is PDHDZQWBXBHTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2/c1-7-11(12(16)17)10(15-14-7)6-8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid?
3-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid has a molecular weight of 295.14 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 82489968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).