methyl 5-amino-3-anilino-1-(4-methylphenyl)sulfonylpyrazole-4-carboxylate

C18H18N4O4S — CID 5192658

IUPACmethyl 5-amino-3-anilino-1-(4-methylphenyl)sulfonylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(Nc2ccccc2)nn(S(=O)(=O)c2ccc(C)cc2)c1N
InChIInChI=1S/C18H18N4O4S/c1-12-8-10-14(11-9-12)27(24,25)22-16(19)15(18(23)26-2)17(21-22)20-13-6-4-3-5-7-13/h3-11H,19H2,1-2H3,(H,20,21)
InChIKeyYOPJZYVIZXUOIY-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.54
Rot. Bonds5

About methyl 5-amino-3-anilino-1-(4-methylphenyl)sulfonylpyrazole-4-carboxylate

methyl 5-amino-3-anilino-1-(4-methylphenyl)sulfonylpyrazole-4-carboxylate (PubChem CID 5192658) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is methyl 5-amino-3-anilino-1-(4-methylphenyl)sulfonylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-3-anilino-1-(4-methylphenyl)sulfonylpyrazole-4-carboxylate
PubChem CID5192658
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Namemethyl 5-amino-3-anilino-1-(4-methylphenyl)sulfonylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(Nc2ccccc2)nn(S(=O)(=O)c2ccc(C)cc2)c1N
InChIInChI=1S/C18H18N4O4S/c1-12-8-10-14(11-9-12)27(24,25)22-16(19)15(18(23)26-2)17(21-22)20-13-6-4-3-5-7-13/h3-11H,19H2,1-2H3,(H,20,21)
InChIKeyYOPJZYVIZXUOIY-UHFFFAOYSA-N
XLogP2.54
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-anilino-1-(4-methylphenyl)sulfonylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-amino-3-anilino-1-(4-methylphenyl)sulfonylpyrazole-4-carboxylate (CID 5192658) is methyl 5-amino-3-anilino-1-(4-methylphenyl)sulfonylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-3-anilino-1-(4-methylphenyl)sulfonylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-3-anilino-1-(4-methylphenyl)sulfonylpyrazole-4-carboxylate is COC(=O)c1c(Nc2ccccc2)nn(S(=O)(=O)c2ccc(C)cc2)c1N.
What is the InChIKey of methyl 5-amino-3-anilino-1-(4-methylphenyl)sulfonylpyrazole-4-carboxylate?
The InChIKey is YOPJZYVIZXUOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-12-8-10-14(11-9-12)27(24,25)22-16(19)15(18(23)26-2)17(21-22)20-13-6-4-3-5-7-13/h3-11H,19H2,1-2H3,(H,20,21).
What are the key properties of methyl 5-amino-3-anilino-1-(4-methylphenyl)sulfonylpyrazole-4-carboxylate?
methyl 5-amino-3-anilino-1-(4-methylphenyl)sulfonylpyrazole-4-carboxylate has a molecular weight of 386.43 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-anilino-1-(4-methylphenyl)sulfonylpyrazole-4-carboxylate is sourced from PubChem (CID 5192658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).