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

C16H13N7O2S2 — CID 162396022

IUPAC4-[(2-amino-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)diazenyl]benzenesulfonamide
SMILESNc1nn2c(-c3cccs3)ccnc2c1/N=N/c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H13N7O2S2/c17-15-14(21-20-10-3-5-11(6-4-10)27(18,24)25)16-19-8-7-12(23(16)22-15)13-2-1-9-26-13/h1-9H,(H2,17,22)(H2,18,24,25)/b21-20+
InChIKeyTWLBRDPBOUDNES-QZQOTICOSA-N
MW399.46 g/mol
LogP3.10
Rot. Bonds4

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

4-[(2-amino-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)diazenyl]benzenesulfonamide (PubChem CID 162396022) has the molecular formula C16H13N7O2S2 and a molecular weight of 399.46 g/mol. Its IUPAC name is 4-[(2-amino-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)diazenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(2-amino-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)diazenyl]benzenesulfonamide
PubChem CID162396022
Molecular FormulaC16H13N7O2S2
Molecular Weight399.46 g/mol
Exact Mass399.06
IUPAC Name4-[(2-amino-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)diazenyl]benzenesulfonamide
SMILESNc1nn2c(-c3cccs3)ccnc2c1/N=N/c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H13N7O2S2/c17-15-14(21-20-10-3-5-11(6-4-10)27(18,24)25)16-19-8-7-12(23(16)22-15)13-2-1-9-26-13/h1-9H,(H2,17,22)(H2,18,24,25)/b21-20+
InChIKeyTWLBRDPBOUDNES-QZQOTICOSA-N
XLogP3.10
TPSA141.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)diazenyl]benzenesulfonamide?
The IUPAC name of 4-[(2-amino-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)diazenyl]benzenesulfonamide (CID 162396022) is 4-[(2-amino-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)diazenyl]benzenesulfonamide.
What is the SMILES notation for 4-[(2-amino-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)diazenyl]benzenesulfonamide?
The canonical SMILES for 4-[(2-amino-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)diazenyl]benzenesulfonamide is Nc1nn2c(-c3cccs3)ccnc2c1/N=N/c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[(2-amino-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)diazenyl]benzenesulfonamide?
The InChIKey is TWLBRDPBOUDNES-QZQOTICOSA-N. The full InChI is InChI=1S/C16H13N7O2S2/c17-15-14(21-20-10-3-5-11(6-4-10)27(18,24)25)16-19-8-7-12(23(16)22-15)13-2-1-9-26-13/h1-9H,(H2,17,22)(H2,18,24,25)/b21-20+.
What are the key properties of 4-[(2-amino-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)diazenyl]benzenesulfonamide?
4-[(2-amino-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)diazenyl]benzenesulfonamide has a molecular weight of 399.46 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)diazenyl]benzenesulfonamide is sourced from PubChem (CID 162396022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).