2-[4-[[3-methyl-5-phenyl-1-(pyridine-4-carbonyl)pyrazol-4-yl]diazenyl]phenyl]sulfonylguanidine

C23H20N8O3S — CID 10601067

IUPAC2-[4-[[3-methyl-5-phenyl-1-(pyridine-4-carbonyl)pyrazol-4-yl]diazenyl]phenyl]sulfonylguanidine
SMILESCc1nn(C(=O)c2ccncc2)c(-c2ccccc2)c1/N=N/c1ccc(S(=O)(=O)N=C(N)N)cc1
InChIInChI=1S/C23H20N8O3S/c1-15-20(28-27-18-7-9-19(10-8-18)35(33,34)30-23(24)25)21(16-5-3-2-4-6-16)31(29-15)22(32)17-11-13-26-14-12-17/h2-14H,1H3,(H4,24,25,30)/b28-27+
InChIKeyCWCCBQDURQPAHI-BYYHNAKLSA-N
MW488.53 g/mol
LogP3.32
Rot. Bonds6

About 2-[4-[[3-methyl-5-phenyl-1-(pyridine-4-carbonyl)pyrazol-4-yl]diazenyl]phenyl]sulfonylguanidine

2-[4-[[3-methyl-5-phenyl-1-(pyridine-4-carbonyl)pyrazol-4-yl]diazenyl]phenyl]sulfonylguanidine (PubChem CID 10601067) has the molecular formula C23H20N8O3S and a molecular weight of 488.53 g/mol. Its IUPAC name is 2-[4-[[3-methyl-5-phenyl-1-(pyridine-4-carbonyl)pyrazol-4-yl]diazenyl]phenyl]sulfonylguanidine.

Molecular Properties

Compound Name2-[4-[[3-methyl-5-phenyl-1-(pyridine-4-carbonyl)pyrazol-4-yl]diazenyl]phenyl]sulfonylguanidine
PubChem CID10601067
Molecular FormulaC23H20N8O3S
Molecular Weight488.53 g/mol
Exact Mass488.14
IUPAC Name2-[4-[[3-methyl-5-phenyl-1-(pyridine-4-carbonyl)pyrazol-4-yl]diazenyl]phenyl]sulfonylguanidine
SMILESCc1nn(C(=O)c2ccncc2)c(-c2ccccc2)c1/N=N/c1ccc(S(=O)(=O)N=C(N)N)cc1
InChIInChI=1S/C23H20N8O3S/c1-15-20(28-27-18-7-9-19(10-8-18)35(33,34)30-23(24)25)21(16-5-3-2-4-6-16)31(29-15)22(32)17-11-13-26-14-12-17/h2-14H,1H3,(H4,24,25,30)/b28-27+
InChIKeyCWCCBQDURQPAHI-BYYHNAKLSA-N
XLogP3.32
TPSA171.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 53.32
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-methyl-5-phenyl-1-(pyridine-4-carbonyl)pyrazol-4-yl]diazenyl]phenyl]sulfonylguanidine?
The IUPAC name of 2-[4-[[3-methyl-5-phenyl-1-(pyridine-4-carbonyl)pyrazol-4-yl]diazenyl]phenyl]sulfonylguanidine (CID 10601067) is 2-[4-[[3-methyl-5-phenyl-1-(pyridine-4-carbonyl)pyrazol-4-yl]diazenyl]phenyl]sulfonylguanidine.
What is the SMILES notation for 2-[4-[[3-methyl-5-phenyl-1-(pyridine-4-carbonyl)pyrazol-4-yl]diazenyl]phenyl]sulfonylguanidine?
The canonical SMILES for 2-[4-[[3-methyl-5-phenyl-1-(pyridine-4-carbonyl)pyrazol-4-yl]diazenyl]phenyl]sulfonylguanidine is Cc1nn(C(=O)c2ccncc2)c(-c2ccccc2)c1/N=N/c1ccc(S(=O)(=O)N=C(N)N)cc1.
What is the InChIKey of 2-[4-[[3-methyl-5-phenyl-1-(pyridine-4-carbonyl)pyrazol-4-yl]diazenyl]phenyl]sulfonylguanidine?
The InChIKey is CWCCBQDURQPAHI-BYYHNAKLSA-N. The full InChI is InChI=1S/C23H20N8O3S/c1-15-20(28-27-18-7-9-19(10-8-18)35(33,34)30-23(24)25)21(16-5-3-2-4-6-16)31(29-15)22(32)17-11-13-26-14-12-17/h2-14H,1H3,(H4,24,25,30)/b28-27+.
What are the key properties of 2-[4-[[3-methyl-5-phenyl-1-(pyridine-4-carbonyl)pyrazol-4-yl]diazenyl]phenyl]sulfonylguanidine?
2-[4-[[3-methyl-5-phenyl-1-(pyridine-4-carbonyl)pyrazol-4-yl]diazenyl]phenyl]sulfonylguanidine has a molecular weight of 488.53 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-methyl-5-phenyl-1-(pyridine-4-carbonyl)pyrazol-4-yl]diazenyl]phenyl]sulfonylguanidine is sourced from PubChem (CID 10601067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).