[5-amino-1-(4-fluorophenyl)sulfonylpyrazol-3-yl] 4-aminobenzoate

C16H13FN4O4S — CID 166625264

IUPAC[5-amino-1-(4-fluorophenyl)sulfonylpyrazol-3-yl] 4-aminobenzoate
SMILESNc1ccc(C(=O)Oc2cc(N)n(S(=O)(=O)c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C16H13FN4O4S/c17-11-3-7-13(8-4-11)26(23,24)21-14(19)9-15(20-21)25-16(22)10-1-5-12(18)6-2-10/h1-9H,18-19H2
InChIKeyZZMFRFGVLXTEMP-UHFFFAOYSA-N
MW376.37 g/mol
LogP1.64
Rot. Bonds4

About [5-amino-1-(4-fluorophenyl)sulfonylpyrazol-3-yl] 4-aminobenzoate

[5-amino-1-(4-fluorophenyl)sulfonylpyrazol-3-yl] 4-aminobenzoate (PubChem CID 166625264) has the molecular formula C16H13FN4O4S and a molecular weight of 376.37 g/mol. Its IUPAC name is [5-amino-1-(4-fluorophenyl)sulfonylpyrazol-3-yl] 4-aminobenzoate.

Molecular Properties

Compound Name[5-amino-1-(4-fluorophenyl)sulfonylpyrazol-3-yl] 4-aminobenzoate
PubChem CID166625264
Molecular FormulaC16H13FN4O4S
Molecular Weight376.37 g/mol
Exact Mass376.06
IUPAC Name[5-amino-1-(4-fluorophenyl)sulfonylpyrazol-3-yl] 4-aminobenzoate
SMILESNc1ccc(C(=O)Oc2cc(N)n(S(=O)(=O)c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C16H13FN4O4S/c17-11-3-7-13(8-4-11)26(23,24)21-14(19)9-15(20-21)25-16(22)10-1-5-12(18)6-2-10/h1-9H,18-19H2
InChIKeyZZMFRFGVLXTEMP-UHFFFAOYSA-N
XLogP1.64
TPSA130.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[5-amino-1-(benzenesulfonyl)pyrazol-3-yl] benzoate
CID 5047498
[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-(4-ethoxyphenyl)sulfonylpyrazol-3-yl] 4-methoxybenzoate
CID 166627901
[5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 4-nitrobenzoate
CID 4124103
[5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 2,5-difluorobenzoate
CID 45485634
[5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] naphthalene-2-carboxylate
CID 4225666
[5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 2,4-dichlorobenzoate
CID 4292383
[5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 3-methoxybenzoate
CID 100818513
[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
(5-amino-1-naphthalen-2-ylsulfonylpyrazol-3-yl) 4-methyl-3-nitrobenzoate
CID 5058936

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(4-fluorophenyl)sulfonylpyrazol-3-yl] 4-aminobenzoate?
The IUPAC name of [5-amino-1-(4-fluorophenyl)sulfonylpyrazol-3-yl] 4-aminobenzoate (CID 166625264) is [5-amino-1-(4-fluorophenyl)sulfonylpyrazol-3-yl] 4-aminobenzoate.
What is the SMILES notation for [5-amino-1-(4-fluorophenyl)sulfonylpyrazol-3-yl] 4-aminobenzoate?
The canonical SMILES for [5-amino-1-(4-fluorophenyl)sulfonylpyrazol-3-yl] 4-aminobenzoate is Nc1ccc(C(=O)Oc2cc(N)n(S(=O)(=O)c3ccc(F)cc3)n2)cc1.
What is the InChIKey of [5-amino-1-(4-fluorophenyl)sulfonylpyrazol-3-yl] 4-aminobenzoate?
The InChIKey is ZZMFRFGVLXTEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O4S/c17-11-3-7-13(8-4-11)26(23,24)21-14(19)9-15(20-21)25-16(22)10-1-5-12(18)6-2-10/h1-9H,18-19H2.
What are the key properties of [5-amino-1-(4-fluorophenyl)sulfonylpyrazol-3-yl] 4-aminobenzoate?
[5-amino-1-(4-fluorophenyl)sulfonylpyrazol-3-yl] 4-aminobenzoate has a molecular weight of 376.37 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-(4-fluorophenyl)sulfonylpyrazol-3-yl] 4-aminobenzoate is sourced from PubChem (CID 166625264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).