1-(4-bromo-2-methylphenyl)-3-thiophen-3-ylpyrazole-4-carboxylic acid

C15H11BrN2O2S — CID 104508757

IUPAC1-(4-bromo-2-methylphenyl)-3-thiophen-3-ylpyrazole-4-carboxylic acid
SMILESCc1cc(Br)ccc1-n1cc(C(=O)O)c(-c2ccsc2)n1
InChIInChI=1S/C15H11BrN2O2S/c1-9-6-11(16)2-3-13(9)18-7-12(15(19)20)14(17-18)10-4-5-21-8-10/h2-8H,1H3,(H,19,20)
InChIKeyPMXOHYSHBGRMOV-UHFFFAOYSA-N
MW363.24 g/mol
LogP4.37
Rot. Bonds3

About 1-(4-bromo-2-methylphenyl)-3-thiophen-3-ylpyrazole-4-carboxylic acid

1-(4-bromo-2-methylphenyl)-3-thiophen-3-ylpyrazole-4-carboxylic acid (PubChem CID 104508757) has the molecular formula C15H11BrN2O2S and a molecular weight of 363.24 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-3-thiophen-3-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-3-thiophen-3-ylpyrazole-4-carboxylic acid
PubChem CID104508757
Molecular FormulaC15H11BrN2O2S
Molecular Weight363.24 g/mol
Exact Mass361.97
IUPAC Name1-(4-bromo-2-methylphenyl)-3-thiophen-3-ylpyrazole-4-carboxylic acid
SMILESCc1cc(Br)ccc1-n1cc(C(=O)O)c(-c2ccsc2)n1
InChIInChI=1S/C15H11BrN2O2S/c1-9-6-11(16)2-3-13(9)18-7-12(15(19)20)14(17-18)10-4-5-21-8-10/h2-8H,1H3,(H,19,20)
InChIKeyPMXOHYSHBGRMOV-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

1-pyrimidin-2-yl-3-thiophen-3-ylpyrazole-4-carboxylic acid
CID 55032713
3-(4-bromothiophen-2-yl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid
CID 107354898
1-(4-bromo-2-methylphenyl)-3-cyclopentylpyrazole-4-carboxylic acid
CID 104508761
1-(4-bromo-2-methylphenyl)-3-(3-methylthiophen-2-yl)pyrazole-4-carbaldehyde
CID 104508755
1-(2-methylphenyl)-3-pyridin-3-ylpyrazole-4-carboxylic acid
CID 43324353
3-(4-bromothiophen-2-yl)-1-(2-fluorophenyl)pyrazole-4-carboxylic acid
CID 107354900
5-bromo-2-(3-methylpyrazol-1-yl)benzoic acid
CID 114896062
2-(4-bromo-2-methylphenyl)triazole-4-carboxylic acid
CID 82489411
1-(4-bromo-2-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
CID 63953833
4-bromo-1-(4-chloro-2-methylphenyl)pyrazole-3-carboxylic acid
CID 116818670
1-(2,4-dimethylphenyl)-3-ethylpyrazole-4-carboxylic acid
CID 82294247
1-(4-bromo-2-methylphenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid
CID 81287980

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-3-thiophen-3-ylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-3-thiophen-3-ylpyrazole-4-carboxylic acid (CID 104508757) is 1-(4-bromo-2-methylphenyl)-3-thiophen-3-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-3-thiophen-3-ylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-3-thiophen-3-ylpyrazole-4-carboxylic acid is Cc1cc(Br)ccc1-n1cc(C(=O)O)c(-c2ccsc2)n1.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-3-thiophen-3-ylpyrazole-4-carboxylic acid?
The InChIKey is PMXOHYSHBGRMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O2S/c1-9-6-11(16)2-3-13(9)18-7-12(15(19)20)14(17-18)10-4-5-21-8-10/h2-8H,1H3,(H,19,20).
What are the key properties of 1-(4-bromo-2-methylphenyl)-3-thiophen-3-ylpyrazole-4-carboxylic acid?
1-(4-bromo-2-methylphenyl)-3-thiophen-3-ylpyrazole-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 1-(4-bromo-2-methylphenyl)-3-thiophen-3-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 104508757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).