5-[(2-bromophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylic acid

C12H11BrN2O3S — CID 116632519

IUPAC5-[(2-bromophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CS(=O)c1ccccc1Br
InChIInChI=1S/C12H11BrN2O3S/c1-15-10(8(6-14-15)12(16)17)7-19(18)11-5-3-2-4-9(11)13/h2-6H,7H2,1H3,(H,16,17)
InChIKeyVPPJPAXPQZSUCQ-UHFFFAOYSA-N
MW343.20 g/mol
LogP2.19
Rot. Bonds4

About 5-[(2-bromophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylic acid

5-[(2-bromophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 116632519) has the molecular formula C12H11BrN2O3S and a molecular weight of 343.20 g/mol. Its IUPAC name is 5-[(2-bromophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2-bromophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID116632519
Molecular FormulaC12H11BrN2O3S
Molecular Weight343.20 g/mol
Exact Mass341.97
IUPAC Name5-[(2-bromophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CS(=O)c1ccccc1Br
InChIInChI=1S/C12H11BrN2O3S/c1-15-10(8(6-14-15)12(16)17)7-19(18)11-5-3-2-4-9(11)13/h2-6H,7H2,1H3,(H,16,17)
InChIKeyVPPJPAXPQZSUCQ-UHFFFAOYSA-N
XLogP2.19
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-[(2-chlorophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylate
CID 116632491
5-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116632557
5-[(3-bromo-2-pyridinyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116630068
5-[(3,5-dimethylphenyl)methylsulfinylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116632556
5-ethyl-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 54594161
5-[(3-bromophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116629524
5-(aminomethyl)-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 75468759
5-[(2-bromo-3-chloroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 103479174
5-[(2,5-dibromo-4-methoxyphenoxy)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116629806
5-[(2-ethoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630565
1-methyl-5-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid
CID 166202894
1-methyl-5-(pyridin-4-ylsulfanylmethyl)pyrazole-4-carboxylic acid
CID 116630122

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(2-bromophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylic acid (CID 116632519) is 5-[(2-bromophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(2-bromophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(2-bromophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1CS(=O)c1ccccc1Br.
What is the InChIKey of 5-[(2-bromophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is VPPJPAXPQZSUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3S/c1-15-10(8(6-14-15)12(16)17)7-19(18)11-5-3-2-4-9(11)13/h2-6H,7H2,1H3,(H,16,17).
What are the key properties of 5-[(2-bromophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylic acid?
5-[(2-bromophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 343.20 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116632519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).