[5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 2,5-difluorobenzoate

C17H13F2N3O5S — CID 45485634

IUPAC[5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 2,5-difluorobenzoate
SMILESCOc1ccc(S(=O)(=O)n2nc(OC(=O)c3cc(F)ccc3F)cc2N)cc1
InChIInChI=1S/C17H13F2N3O5S/c1-26-11-3-5-12(6-4-11)28(24,25)22-15(20)9-16(21-22)27-17(23)13-8-10(18)2-7-14(13)19/h2-9H,20H2,1H3
InChIKeyPILWSPLKSVFDHN-UHFFFAOYSA-N
MW409.37 g/mol
LogP2.21
Rot. Bonds5

About [5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 2,5-difluorobenzoate

[5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 2,5-difluorobenzoate (PubChem CID 45485634) has the molecular formula C17H13F2N3O5S and a molecular weight of 409.37 g/mol. Its IUPAC name is [5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 2,5-difluorobenzoate.

Molecular Properties

Compound Name[5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 2,5-difluorobenzoate
PubChem CID45485634
Molecular FormulaC17H13F2N3O5S
Molecular Weight409.37 g/mol
Exact Mass409.05
IUPAC Name[5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 2,5-difluorobenzoate
SMILESCOc1ccc(S(=O)(=O)n2nc(OC(=O)c3cc(F)ccc3F)cc2N)cc1
InChIInChI=1S/C17H13F2N3O5S/c1-26-11-3-5-12(6-4-11)28(24,25)22-15(20)9-16(21-22)27-17(23)13-8-10(18)2-7-14(13)19/h2-9H,20H2,1H3
InChIKeyPILWSPLKSVFDHN-UHFFFAOYSA-N
XLogP2.21
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 2-nitrobenzoate
CID 45485589
[5-amino-1-(4-ethoxyphenyl)sulfonylpyrazol-3-yl] 4-methoxybenzoate
CID 166627901
[5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 3-methylbenzoate
CID 4225458
[5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 3-methoxybenzoate
CID 100818513
[5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 4-nitrobenzoate
CID 4124103
[5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 3-fluorobenzoate
CID 3648038
[5-amino-1-(4-fluorophenyl)sulfonylpyrazol-3-yl] 4-aminobenzoate
CID 166625264
[5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] naphthalene-2-carboxylate
CID 4225666
1-(4-methoxyphenyl)sulfonyl-3-phenylpyrazol-5-amine
CID 20873558
[5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] 4-nitrobenzoate
CID 4164187
[5-amino-1-(4-bromophenyl)sulfonylpyrazol-3-yl] furan-2-carboxylate
CID 4278662
[5-amino-1-(4-bromophenyl)sulfonylpyrazol-3-yl] thiophene-2-carboxylate
CID 5077198

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 2,5-difluorobenzoate?
The IUPAC name of [5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 2,5-difluorobenzoate (CID 45485634) is [5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 2,5-difluorobenzoate.
What is the SMILES notation for [5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 2,5-difluorobenzoate?
The canonical SMILES for [5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 2,5-difluorobenzoate is COc1ccc(S(=O)(=O)n2nc(OC(=O)c3cc(F)ccc3F)cc2N)cc1.
What is the InChIKey of [5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 2,5-difluorobenzoate?
The InChIKey is PILWSPLKSVFDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O5S/c1-26-11-3-5-12(6-4-11)28(24,25)22-15(20)9-16(21-22)27-17(23)13-8-10(18)2-7-14(13)19/h2-9H,20H2,1H3.
What are the key properties of [5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 2,5-difluorobenzoate?
[5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 2,5-difluorobenzoate has a molecular weight of 409.37 g/mol, XLogP of 2.21, 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] 2,5-difluorobenzoate is sourced from PubChem (CID 45485634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).