3-(4-bromothiophen-2-yl)-1-methylpyrazole-5-carboxylic acid

C9H7BrN2O2S — CID 82307650

IUPAC3-(4-bromothiophen-2-yl)-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(-c2cc(Br)cs2)cc1C(=O)O
InChIInChI=1S/C9H7BrN2O2S/c1-12-7(9(13)14)3-6(11-12)8-2-5(10)4-15-8/h2-4H,1H3,(H,13,14)
InChIKeyONBJEFZVHUPHNB-UHFFFAOYSA-N
MW287.14 g/mol
LogP2.61
Rot. Bonds2

About 3-(4-bromothiophen-2-yl)-1-methylpyrazole-5-carboxylic acid

3-(4-bromothiophen-2-yl)-1-methylpyrazole-5-carboxylic acid (PubChem CID 82307650) has the molecular formula C9H7BrN2O2S and a molecular weight of 287.14 g/mol. Its IUPAC name is 3-(4-bromothiophen-2-yl)-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromothiophen-2-yl)-1-methylpyrazole-5-carboxylic acid
PubChem CID82307650
Molecular FormulaC9H7BrN2O2S
Molecular Weight287.14 g/mol
Exact Mass285.94
IUPAC Name3-(4-bromothiophen-2-yl)-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(-c2cc(Br)cs2)cc1C(=O)O
InChIInChI=1S/C9H7BrN2O2S/c1-12-7(9(13)14)3-6(11-12)8-2-5(10)4-15-8/h2-4H,1H3,(H,13,14)
InChIKeyONBJEFZVHUPHNB-UHFFFAOYSA-N
XLogP2.61
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.14
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-chlorothiophen-2-yl)-1-methylpyrazole-5-carboxylic acid
CID 82293487
6-(4-bromothiophen-2-yl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 107355251
1-methyl-3-(3-methylphenyl)pyrazole-5-carboxylic acid
CID 13370519
4-(4-bromothiophen-2-yl)pyrimidine-2-carboxylic acid
CID 116899757
1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid
CID 13370512
3-(4-tert-butyl-2-methylphenyl)-1-methylpyrazole-5-carboxylic acid
CID 82488597
3-(dimethylamino)-1-methylpyrazole-5-carboxylic acid
CID 83864166
3-ethyl-1-methylpyrazole-5-carboxylic acid
CID 820565
3-cyclopropyl-1-methylpyrazole-5-carboxylic acid;hydrochloride
CID 133054193
5-(4-bromothiophen-2-yl)-N,N-dimethyl-1,2-oxazole-3-carboxamide
CID 24859867
4-bromo-3-(4-bromothiophen-2-yl)-1-methylpyrazol-5-amine
CID 84611020
1-methyl-3-(sulfanylmethyl)pyrazole-5-carboxylic acid
CID 117215995

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromothiophen-2-yl)-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-(4-bromothiophen-2-yl)-1-methylpyrazole-5-carboxylic acid (CID 82307650) is 3-(4-bromothiophen-2-yl)-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-bromothiophen-2-yl)-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-(4-bromothiophen-2-yl)-1-methylpyrazole-5-carboxylic acid is Cn1nc(-c2cc(Br)cs2)cc1C(=O)O.
What is the InChIKey of 3-(4-bromothiophen-2-yl)-1-methylpyrazole-5-carboxylic acid?
The InChIKey is ONBJEFZVHUPHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O2S/c1-12-7(9(13)14)3-6(11-12)8-2-5(10)4-15-8/h2-4H,1H3,(H,13,14).
What are the key properties of 3-(4-bromothiophen-2-yl)-1-methylpyrazole-5-carboxylic acid?
3-(4-bromothiophen-2-yl)-1-methylpyrazole-5-carboxylic acid has a molecular weight of 287.14 g/mol, XLogP of 2.61, 2 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-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 82307650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).