[5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 3-methylbenzoate

C18H17N3O5S — CID 4225458

IUPAC[5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 3-methylbenzoate
SMILESCOc1ccc(S(=O)(=O)n2nc(OC(=O)c3cccc(C)c3)cc2N)cc1
InChIInChI=1S/C18H17N3O5S/c1-12-4-3-5-13(10-12)18(22)26-17-11-16(19)21(20-17)27(23,24)15-8-6-14(25-2)7-9-15/h3-11H,19H2,1-2H3
InChIKeyIRSMAIAXQFXUOT-UHFFFAOYSA-N
MW387.42 g/mol
LogP2.24
Rot. Bonds5

About [5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 3-methylbenzoate

[5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 3-methylbenzoate (PubChem CID 4225458) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is [5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 3-methylbenzoate.

Molecular Properties

Compound Name[5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 3-methylbenzoate
PubChem CID4225458
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Name[5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 3-methylbenzoate
SMILESCOc1ccc(S(=O)(=O)n2nc(OC(=O)c3cccc(C)c3)cc2N)cc1
InChIInChI=1S/C18H17N3O5S/c1-12-4-3-5-13(10-12)18(22)26-17-11-16(19)21(20-17)27(23,24)15-8-6-14(25-2)7-9-15/h3-11H,19H2,1-2H3
InChIKeyIRSMAIAXQFXUOT-UHFFFAOYSA-N
XLogP2.24
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 3-methoxybenzoate
CID 100818513
[5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] naphthalene-2-carboxylate
CID 4225666
[5-amino-1-(4-ethoxyphenyl)sulfonylpyrazol-3-yl] 4-methoxybenzoate
CID 166627901
[5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 4-nitrobenzoate
CID 4124103
[5-amino-1-(benzenesulfonyl)pyrazol-3-yl] benzoate
CID 5047498
[5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 2-nitrobenzoate
CID 45485589
[5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 2,5-difluorobenzoate
CID 45485634
[5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 3-fluorobenzoate
CID 3648038
[5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] 4-nitrobenzoate
CID 4164187
(5-amino-1-naphthalen-2-ylsulfonylpyrazol-3-yl) 4-methyl-3-nitrobenzoate
CID 5058936
[5-amino-1-(4-fluorophenyl)sulfonylpyrazol-3-yl] 4-aminobenzoate
CID 166625264
1-(4-methoxyphenyl)sulfonyl-3-phenylpyrazol-5-amine
CID 20873558

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 3-methylbenzoate?
The IUPAC name of [5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 3-methylbenzoate (CID 4225458) is [5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 3-methylbenzoate.
What is the SMILES notation for [5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 3-methylbenzoate?
The canonical SMILES for [5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 3-methylbenzoate is COc1ccc(S(=O)(=O)n2nc(OC(=O)c3cccc(C)c3)cc2N)cc1.
What is the InChIKey of [5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 3-methylbenzoate?
The InChIKey is IRSMAIAXQFXUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-12-4-3-5-13(10-12)18(22)26-17-11-16(19)21(20-17)27(23,24)15-8-6-14(25-2)7-9-15/h3-11H,19H2,1-2H3.
What are the key properties of [5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 3-methylbenzoate?
[5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 3-methylbenzoate has a molecular weight of 387.42 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 3-methylbenzoate is sourced from PubChem (CID 4225458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).