3-[[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzoic acid

C18H15N5O4S — CID 57400582

IUPAC3-[[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIInChI=1S/C18H15N5O4S/c1-12-3-4-14(18(24)25)8-17(12)28(26,27)22(2)20-10-15-11-21-23-6-5-13(9-19)7-16(15)23/h3-8,10-11H,1-2H3,(H,24,25)/b20-10+
InChIKeyUZOOWFHDBFUOFT-KEBDBYFISA-N
MW397.42 g/mol
LogP1.87
Rot. Bonds5

About 3-[[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzoic acid

3-[[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzoic acid (PubChem CID 57400582) has the molecular formula C18H15N5O4S and a molecular weight of 397.42 g/mol. Its IUPAC name is 3-[[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzoic acid
PubChem CID57400582
Molecular FormulaC18H15N5O4S
Molecular Weight397.42 g/mol
Exact Mass397.08
IUPAC Name3-[[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIInChI=1S/C18H15N5O4S/c1-12-3-4-14(18(24)25)8-17(12)28(26,27)22(2)20-10-15-11-21-23-6-5-13(9-19)7-16(15)23/h3-8,10-11H,1-2H3,(H,24,25)/b20-10+
InChIKeyUZOOWFHDBFUOFT-KEBDBYFISA-N
XLogP1.87
TPSA128.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzoate
CID 25172274
3,4-Dimethyl-5-[methyl-[(1-phenylpyrazol-4-yl)methyl]sulfamoyl]benzoic acid
CID 25505491
3-(Azepan-1-ylsulfonyl)-5-pyrazolo[1,5-a]pyridin-7-ylbenzoic acid
CID 56918223
4-[[1-[3-(2-Methylpyrazol-3-yl)phenyl]sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
CID 70662951
4-[[1-[3-(1-Methylpyrazol-3-yl)phenyl]sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
CID 70663052
4-[[2-(Trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methyl]benzoic acid
CID 124014380
5-Cyclopropyl-2-(4-fluorophenyl)-6-(4-methylpentylsulfamoyl)pyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 140772095
4-Cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoic acid
CID 155271209
3-Fluoro-4-methyl-5-[[3-(3-methylpyrazol-1-yl)phenyl]sulfamoyl]benzoic acid
CID 72148969
2-Fluoro-5-(pyrazolo[1,5-a]pyridin-5-ylsulfamoyl)benzoic acid
CID 92111869
2-fluoro-5-(N-(2-(N-(pyrazolo[1,5-a]pyridin-5-yl)sulfamoyl)ethyl)sulfamoyl)benzoic acid
CID 92115681
2-[1-(5-Methyl-1-phenylpyrazol-4-yl)ethylsulfamoyl]-4-(trifluoromethyl)benzoic acid
CID 166377661

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzoic acid?
The IUPAC name of 3-[[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzoic acid (CID 57400582) is 3-[[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12.
What is the InChIKey of 3-[[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzoic acid?
The InChIKey is UZOOWFHDBFUOFT-KEBDBYFISA-N. The full InChI is InChI=1S/C18H15N5O4S/c1-12-3-4-14(18(24)25)8-17(12)28(26,27)22(2)20-10-15-11-21-23-6-5-13(9-19)7-16(15)23/h3-8,10-11H,1-2H3,(H,24,25)/b20-10+.
What are the key properties of 3-[[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzoic acid?
3-[[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzoic acid has a molecular weight of 397.42 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzoic acid is sourced from PubChem (CID 57400582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).