1-methyl-5-(2-oxo-1,3-benzoxathiol-5-yl)pyrazole-3-carboxylic acid

C12H8N2O4S — CID 117442125

IUPAC1-methyl-5-(2-oxo-1,3-benzoxathiol-5-yl)pyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1ccc2oc(=O)sc2c1
InChIInChI=1S/C12H8N2O4S/c1-14-8(5-7(13-14)11(15)16)6-2-3-9-10(4-6)19-12(17)18-9/h2-5H,1H3,(H,15,16)
InChIKeyUGGOHPBYWXZPQL-UHFFFAOYSA-N
MW276.27 g/mol
LogP1.95
Rot. Bonds2

About 1-methyl-5-(2-oxo-1,3-benzoxathiol-5-yl)pyrazole-3-carboxylic acid

1-methyl-5-(2-oxo-1,3-benzoxathiol-5-yl)pyrazole-3-carboxylic acid (PubChem CID 117442125) has the molecular formula C12H8N2O4S and a molecular weight of 276.27 g/mol. Its IUPAC name is 1-methyl-5-(2-oxo-1,3-benzoxathiol-5-yl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-(2-oxo-1,3-benzoxathiol-5-yl)pyrazole-3-carboxylic acid
PubChem CID117442125
Molecular FormulaC12H8N2O4S
Molecular Weight276.27 g/mol
Exact Mass276.02
IUPAC Name1-methyl-5-(2-oxo-1,3-benzoxathiol-5-yl)pyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1ccc2oc(=O)sc2c1
InChIInChI=1S/C12H8N2O4S/c1-14-8(5-7(13-14)11(15)16)6-2-3-9-10(4-6)19-12(17)18-9/h2-5H,1H3,(H,15,16)
InChIKeyUGGOHPBYWXZPQL-UHFFFAOYSA-N
XLogP1.95
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1-benzofuran-5-yl)-1-methylpyrazole-3-carboxylic acid
CID 117357211
5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 71292511
1-methyl-5-(3-methyl-1,2-benzoxazol-6-yl)pyrazole-3-carboxylic acid
CID 117395895
5-(3-chloro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 168912055
5-(1,4-dimethyl-2,3-dihydroquinoxalin-6-yl)-1-methylpyrazole-3-carboxylic acid
CID 117461912
1-methyl-5-quinoxalin-6-ylpyrazole-3-carboxylic acid
CID 117388457
5-(3-hydroxy-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117414983
5-(3-fluoro-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117419463
1-methyl-5-(4-morpholin-4-ylphenyl)pyrazole-3-carboxylic acid
CID 112710654
1-methyl-5-(4-pyrrolidin-1-ylphenyl)pyrazole-3-carboxylic acid
CID 83853464
5-[4-(dimethylamino)-3-fluorophenyl]-1-methylpyrazole-3-carboxylic acid
CID 117412203
5-[3-(difluoromethyl)-4-methylphenyl]-1-methylpyrazole-3-carboxylic acid
CID 117419287

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(2-oxo-1,3-benzoxathiol-5-yl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-methyl-5-(2-oxo-1,3-benzoxathiol-5-yl)pyrazole-3-carboxylic acid (CID 117442125) is 1-methyl-5-(2-oxo-1,3-benzoxathiol-5-yl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-methyl-5-(2-oxo-1,3-benzoxathiol-5-yl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-methyl-5-(2-oxo-1,3-benzoxathiol-5-yl)pyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1-c1ccc2oc(=O)sc2c1.
What is the InChIKey of 1-methyl-5-(2-oxo-1,3-benzoxathiol-5-yl)pyrazole-3-carboxylic acid?
The InChIKey is UGGOHPBYWXZPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O4S/c1-14-8(5-7(13-14)11(15)16)6-2-3-9-10(4-6)19-12(17)18-9/h2-5H,1H3,(H,15,16).
What are the key properties of 1-methyl-5-(2-oxo-1,3-benzoxathiol-5-yl)pyrazole-3-carboxylic acid?
1-methyl-5-(2-oxo-1,3-benzoxathiol-5-yl)pyrazole-3-carboxylic acid has a molecular weight of 276.27 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(2-oxo-1,3-benzoxathiol-5-yl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 117442125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).