4-bromo-5-(3-methylthiophen-2-yl)-1H-pyrazole-3-carboxylic acid

C9H7BrN2O2S — CID 116858232

IUPAC4-bromo-5-(3-methylthiophen-2-yl)-1H-pyrazole-3-carboxylic acid
SMILESCc1ccsc1-c1[nH]nc(C(=O)O)c1Br
InChIInChI=1S/C9H7BrN2O2S/c1-4-2-3-15-8(4)6-5(10)7(9(13)14)12-11-6/h2-3H,1H3,(H,11,12)(H,13,14)
InChIKeyCZTAPGVNOGSGKU-UHFFFAOYSA-N
MW287.14 g/mol
LogP2.91
Rot. Bonds2

About 4-bromo-5-(3-methylthiophen-2-yl)-1H-pyrazole-3-carboxylic acid

4-bromo-5-(3-methylthiophen-2-yl)-1H-pyrazole-3-carboxylic acid (PubChem CID 116858232) has the molecular formula C9H7BrN2O2S and a molecular weight of 287.14 g/mol. Its IUPAC name is 4-bromo-5-(3-methylthiophen-2-yl)-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-bromo-5-(3-methylthiophen-2-yl)-1H-pyrazole-3-carboxylic acid
PubChem CID116858232
Molecular FormulaC9H7BrN2O2S
Molecular Weight287.14 g/mol
Exact Mass285.94
IUPAC Name4-bromo-5-(3-methylthiophen-2-yl)-1H-pyrazole-3-carboxylic acid
SMILESCc1ccsc1-c1[nH]nc(C(=O)O)c1Br
InChIInChI=1S/C9H7BrN2O2S/c1-4-2-3-15-8(4)6-5(10)7(9(13)14)12-11-6/h2-3H,1H3,(H,11,12)(H,13,14)
InChIKeyCZTAPGVNOGSGKU-UHFFFAOYSA-N
XLogP2.91
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.14
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-5-(3-methylthiophen-2-yl)-1H-pyrazole-3-carboxylic acid
CID 116858463
2-methylsulfanyl-5-(3-methylthiophen-2-yl)-1H-imidazole-4-carboxylic acid
CID 116824090
4-bromo-1-ethyl-5-(3-methylthiophen-2-yl)pyrazole-3-carboxylic acid
CID 116858349
4-bromo-1H-pyrazole-3,5-dicarboxylic acid
CID 1242249
5-methoxy-2-(3-methylthiophen-2-yl)pyridine-4-carboxylic acid
CID 116864827
5-(3-methylthiophen-2-yl)-4-pyridin-4-yl-1H-pyrazol-3-amine
CID 80524484
5-(3-methylthiophen-2-yl)pyridine-3-carboxylic acid
CID 53445774
4-methyl-2-(3-methylthiophen-2-yl)pyrimidine-5-carboxylic acid
CID 165448478
5-methyl-4-(2-methylphenyl)-1H-pyrazole-3-carboxylic acid
CID 82471436
ethane;3-methylthiophene-2-carboxylic acid
CID 142138544
2-(3-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylic acid
CID 63992104
2-(3-methylthiophen-2-yl)-1H-benzimidazole-4-carboxylic acid
CID 63032984

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(3-methylthiophen-2-yl)-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 4-bromo-5-(3-methylthiophen-2-yl)-1H-pyrazole-3-carboxylic acid (CID 116858232) is 4-bromo-5-(3-methylthiophen-2-yl)-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-bromo-5-(3-methylthiophen-2-yl)-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 4-bromo-5-(3-methylthiophen-2-yl)-1H-pyrazole-3-carboxylic acid is Cc1ccsc1-c1[nH]nc(C(=O)O)c1Br.
What is the InChIKey of 4-bromo-5-(3-methylthiophen-2-yl)-1H-pyrazole-3-carboxylic acid?
The InChIKey is CZTAPGVNOGSGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O2S/c1-4-2-3-15-8(4)6-5(10)7(9(13)14)12-11-6/h2-3H,1H3,(H,11,12)(H,13,14).
What are the key properties of 4-bromo-5-(3-methylthiophen-2-yl)-1H-pyrazole-3-carboxylic acid?
4-bromo-5-(3-methylthiophen-2-yl)-1H-pyrazole-3-carboxylic acid has a molecular weight of 287.14 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(3-methylthiophen-2-yl)-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 116858232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).