4-[[2-amino-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]diazenyl]benzenesulfonamide

C18H14FN7O2S — CID 162394808

IUPAC4-[[2-amino-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]diazenyl]benzenesulfonamide
SMILESNc1nn2c(-c3ccc(F)cc3)ccnc2c1/N=N/c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H14FN7O2S/c19-12-3-1-11(2-4-12)15-9-10-22-18-16(17(20)25-26(15)18)24-23-13-5-7-14(8-6-13)29(21,27)28/h1-10H,(H2,20,25)(H2,21,27,28)/b24-23+
InChIKeyPEGVFQMGKHGCER-WCWDXBQESA-N
MW411.42 g/mol
LogP3.18
Rot. Bonds4

About 4-[[2-amino-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]diazenyl]benzenesulfonamide

4-[[2-amino-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]diazenyl]benzenesulfonamide (PubChem CID 162394808) has the molecular formula C18H14FN7O2S and a molecular weight of 411.42 g/mol. Its IUPAC name is 4-[[2-amino-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]diazenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[2-amino-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]diazenyl]benzenesulfonamide
PubChem CID162394808
Molecular FormulaC18H14FN7O2S
Molecular Weight411.42 g/mol
Exact Mass411.09
IUPAC Name4-[[2-amino-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]diazenyl]benzenesulfonamide
SMILESNc1nn2c(-c3ccc(F)cc3)ccnc2c1/N=N/c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H14FN7O2S/c19-12-3-1-11(2-4-12)15-9-10-22-18-16(17(20)25-26(15)18)24-23-13-5-7-14(8-6-13)29(21,27)28/h1-10H,(H2,20,25)(H2,21,27,28)/b24-23+
InChIKeyPEGVFQMGKHGCER-WCWDXBQESA-N
XLogP3.18
TPSA141.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]diazenyl]benzenesulfonamide?
The IUPAC name of 4-[[2-amino-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]diazenyl]benzenesulfonamide (CID 162394808) is 4-[[2-amino-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]diazenyl]benzenesulfonamide.
What is the SMILES notation for 4-[[2-amino-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]diazenyl]benzenesulfonamide?
The canonical SMILES for 4-[[2-amino-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]diazenyl]benzenesulfonamide is Nc1nn2c(-c3ccc(F)cc3)ccnc2c1/N=N/c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[[2-amino-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]diazenyl]benzenesulfonamide?
The InChIKey is PEGVFQMGKHGCER-WCWDXBQESA-N. The full InChI is InChI=1S/C18H14FN7O2S/c19-12-3-1-11(2-4-12)15-9-10-22-18-16(17(20)25-26(15)18)24-23-13-5-7-14(8-6-13)29(21,27)28/h1-10H,(H2,20,25)(H2,21,27,28)/b24-23+.
What are the key properties of 4-[[2-amino-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]diazenyl]benzenesulfonamide?
4-[[2-amino-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]diazenyl]benzenesulfonamide has a molecular weight of 411.42 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]diazenyl]benzenesulfonamide is sourced from PubChem (CID 162394808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).