[5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 3-fluorobenzoate

C16H11ClFN3O4S — CID 3648038

IUPAC[5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 3-fluorobenzoate
SMILESNc1cc(OC(=O)c2cccc(F)c2)nn1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H11ClFN3O4S/c17-11-4-6-13(7-5-11)26(23,24)21-14(19)9-15(20-21)25-16(22)10-2-1-3-12(18)8-10/h1-9H,19H2
InChIKeyKDTLBSMCZVYXSP-UHFFFAOYSA-N
MW395.80 g/mol
LogP2.71
Rot. Bonds4

About [5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 3-fluorobenzoate

[5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 3-fluorobenzoate (PubChem CID 3648038) has the molecular formula C16H11ClFN3O4S and a molecular weight of 395.80 g/mol. Its IUPAC name is [5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 3-fluorobenzoate.

Molecular Properties

Compound Name[5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 3-fluorobenzoate
PubChem CID3648038
Molecular FormulaC16H11ClFN3O4S
Molecular Weight395.80 g/mol
Exact Mass395.01
IUPAC Name[5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 3-fluorobenzoate
SMILESNc1cc(OC(=O)c2cccc(F)c2)nn1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H11ClFN3O4S/c17-11-4-6-13(7-5-11)26(23,24)21-14(19)9-15(20-21)25-16(22)10-2-1-3-12(18)8-10/h1-9H,19H2
InChIKeyKDTLBSMCZVYXSP-UHFFFAOYSA-N
XLogP2.71
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.80
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 3-methoxybenzoate
CID 100818513
[5-amino-1-(benzenesulfonyl)pyrazol-3-yl] benzoate
CID 5047498
[5-amino-1-(4-fluorophenyl)sulfonylpyrazol-3-yl] 4-aminobenzoate
CID 166625264
[5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 2,4-dichlorobenzoate
CID 4292383
[5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 3-methylbenzoate
CID 4225458
[5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 2,5-difluorobenzoate
CID 45485634
[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
(5-amino-1-naphthalen-2-ylsulfonylpyrazol-3-yl) 4-methyl-3-nitrobenzoate
CID 5058936
[1-(4-chlorophenyl)-3-ethylpyrazol-5-yl] 3-fluorobenzoate
CID 42727436
[2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8676079

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 3-fluorobenzoate?
The IUPAC name of [5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 3-fluorobenzoate (CID 3648038) is [5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 3-fluorobenzoate.
What is the SMILES notation for [5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 3-fluorobenzoate?
The canonical SMILES for [5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 3-fluorobenzoate is Nc1cc(OC(=O)c2cccc(F)c2)nn1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 3-fluorobenzoate?
The InChIKey is KDTLBSMCZVYXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN3O4S/c17-11-4-6-13(7-5-11)26(23,24)21-14(19)9-15(20-21)25-16(22)10-2-1-3-12(18)8-10/h1-9H,19H2.
What are the key properties of [5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 3-fluorobenzoate?
[5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 3-fluorobenzoate has a molecular weight of 395.80 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 3-fluorobenzoate is sourced from PubChem (CID 3648038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).