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

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Related Compounds

3-[(4-bromophenoxy)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid
CID 54851360
3-(carboxymethyl)-5-methyl-1H-pyrazole-4-carboxylic acid
CID 82468455
1-[4-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone
CID 158199384
3-(2,2-dimethylpropyl)-5-methyl-1H-pyrazole-4-carboxylic acid
CID 82377943
5-methyl-3-(3-methylbutyl)-1H-pyrazole-4-carboxylic acid
CID 82377942
3-[2-(2-chlorophenyl)ethyl]-5-methyl-1H-pyrazole-4-carboxylic acid
CID 54850467
3-(3-bromophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid
CID 82489335
N-[(4-bromophenyl)methyl]-5-methyl-1H-1,2,4-triazol-3-amine
CID 18778252
3-(4-butylphenyl)-5-methyl-1H-pyrazole-4-carboxylic acid
CID 82120968
1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565465
2-[(4-bromophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 62021303
1-[3-[(4-bromophenyl)methyl]-1-butyl-5-methylpyrazol-4-yl]ethanone
CID 18944080

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).