3-(4-bromothiophen-2-yl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid

C15H11BrN2O2S — CID 107354898

IUPAC3-(4-bromothiophen-2-yl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid
SMILESCc1ccccc1-n1cc(C(=O)O)c(-c2cc(Br)cs2)n1
InChIInChI=1S/C15H11BrN2O2S/c1-9-4-2-3-5-12(9)18-7-11(15(19)20)14(17-18)13-6-10(16)8-21-13/h2-8H,1H3,(H,19,20)
InChIKeyLVDGYNVMRKLXKI-UHFFFAOYSA-N
MW363.24 g/mol
LogP4.37
Rot. Bonds3

About 3-(4-bromothiophen-2-yl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid

3-(4-bromothiophen-2-yl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid (PubChem CID 107354898) has the molecular formula C15H11BrN2O2S and a molecular weight of 363.24 g/mol. Its IUPAC name is 3-(4-bromothiophen-2-yl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromothiophen-2-yl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid
PubChem CID107354898
Molecular FormulaC15H11BrN2O2S
Molecular Weight363.24 g/mol
Exact Mass361.97
IUPAC Name3-(4-bromothiophen-2-yl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid
SMILESCc1ccccc1-n1cc(C(=O)O)c(-c2cc(Br)cs2)n1
InChIInChI=1S/C15H11BrN2O2S/c1-9-4-2-3-5-12(9)18-7-11(15(19)20)14(17-18)13-6-10(16)8-21-13/h2-8H,1H3,(H,19,20)
InChIKeyLVDGYNVMRKLXKI-UHFFFAOYSA-N
XLogP4.37
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromothiophen-2-yl)-1-(2-fluorophenyl)pyrazole-4-carboxylic acid
CID 107354900
1-(2-methylphenyl)-3-pyridin-3-ylpyrazole-4-carboxylic acid
CID 43324353
1-(4-bromo-2-methylphenyl)-3-thiophen-3-ylpyrazole-4-carboxylic acid
CID 104508757
1-(2-bromophenyl)-3-(5-chlorothiophen-2-yl)pyrazole-4-carboxylic acid
CID 43542847
3-(4-bromothiophen-2-yl)-1-(3-chloro-4-methylphenyl)pyrazole-4-carbaldehyde
CID 107354808
3-methyl-1-(2-methylphenyl)pyrazole-4-carboxamide
CID 91675755
1-(4-bromo-2-methylphenyl)-3-cyclopentylpyrazole-4-carboxylic acid
CID 104508761
1-(2,4-dichlorophenyl)-3-thiophen-2-ylpyrazole-4-carboxylic acid
CID 43324453
3-(5-methylthiophen-2-yl)-1-pyridin-2-ylpyrazole-4-carboxylic acid
CID 43324323
1-[4-[3-(4-ethylphenyl)-1-(2-methylphenyl)pyrazole-4-carbonyl]piperazin-1-yl]ethanone
CID 29202211
3-(1-adamantyloxymethyl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid
CID 22291982
1-(3-chlorophenyl)-3-(5-methylthiophen-2-yl)pyrazole-4-carboxylic acid
CID 43324362

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromothiophen-2-yl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 3-(4-bromothiophen-2-yl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid (CID 107354898) is 3-(4-bromothiophen-2-yl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(4-bromothiophen-2-yl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3-(4-bromothiophen-2-yl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid is Cc1ccccc1-n1cc(C(=O)O)c(-c2cc(Br)cs2)n1.
What is the InChIKey of 3-(4-bromothiophen-2-yl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid?
The InChIKey is LVDGYNVMRKLXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O2S/c1-9-4-2-3-5-12(9)18-7-11(15(19)20)14(17-18)13-6-10(16)8-21-13/h2-8H,1H3,(H,19,20).
What are the key properties of 3-(4-bromothiophen-2-yl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid?
3-(4-bromothiophen-2-yl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid has a molecular weight of 363.24 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromothiophen-2-yl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 107354898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).