methyl 5-amino-3-methylsulfonyl-1-phenylpyrazole-4-carboxylate

C12H13N3O4S — CID 134094759

IUPACmethyl 5-amino-3-methylsulfonyl-1-phenylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(S(C)(=O)=O)nn(-c2ccccc2)c1N
InChIInChI=1S/C12H13N3O4S/c1-19-12(16)9-10(13)15(8-6-4-3-5-7-8)14-11(9)20(2,17)18/h3-7H,13H2,1-2H3
InChIKeyIKIVXKYTLPGYLU-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.64
Rot. Bonds3

About methyl 5-amino-3-methylsulfonyl-1-phenylpyrazole-4-carboxylate

methyl 5-amino-3-methylsulfonyl-1-phenylpyrazole-4-carboxylate (PubChem CID 134094759) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is methyl 5-amino-3-methylsulfonyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-3-methylsulfonyl-1-phenylpyrazole-4-carboxylate
PubChem CID134094759
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Namemethyl 5-amino-3-methylsulfonyl-1-phenylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(S(C)(=O)=O)nn(-c2ccccc2)c1N
InChIInChI=1S/C12H13N3O4S/c1-19-12(16)9-10(13)15(8-6-4-3-5-7-8)14-11(9)20(2,17)18/h3-7H,13H2,1-2H3
InChIKeyIKIVXKYTLPGYLU-UHFFFAOYSA-N
XLogP0.64
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-methylsulfonyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-amino-3-methylsulfonyl-1-phenylpyrazole-4-carboxylate (CID 134094759) is methyl 5-amino-3-methylsulfonyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-3-methylsulfonyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-3-methylsulfonyl-1-phenylpyrazole-4-carboxylate is COC(=O)c1c(S(C)(=O)=O)nn(-c2ccccc2)c1N.
What is the InChIKey of methyl 5-amino-3-methylsulfonyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is IKIVXKYTLPGYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-19-12(16)9-10(13)15(8-6-4-3-5-7-8)14-11(9)20(2,17)18/h3-7H,13H2,1-2H3.
What are the key properties of methyl 5-amino-3-methylsulfonyl-1-phenylpyrazole-4-carboxylate?
methyl 5-amino-3-methylsulfonyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 295.32 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-methylsulfonyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 134094759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).