methyl 3-[[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzoate

C19H17N5O4S — CID 68502208

IUPACmethyl 3-[[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)N(C)N=Cc2cnn3ccc(C#N)cc23)c1
InChIInChI=1S/C19H17N5O4S/c1-13-4-5-15(19(25)28-3)9-18(13)29(26,27)23(2)21-11-16-12-22-24-7-6-14(10-20)8-17(16)24/h4-9,11-12H,1-3H3
InChIKeyRAAQVMOATCKKGG-UHFFFAOYSA-N
MW411.44 g/mol
LogP1.96
Rot. Bonds5

About methyl 3-[[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzoate

methyl 3-[[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzoate (PubChem CID 68502208) has the molecular formula C19H17N5O4S and a molecular weight of 411.44 g/mol. Its IUPAC name is methyl 3-[[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzoate
PubChem CID68502208
Molecular FormulaC19H17N5O4S
Molecular Weight411.44 g/mol
Exact Mass411.10
IUPAC Namemethyl 3-[[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)N(C)N=Cc2cnn3ccc(C#N)cc23)c1
InChIInChI=1S/C19H17N5O4S/c1-13-4-5-15(19(25)28-3)9-18(13)29(26,27)23(2)21-11-16-12-22-24-7-6-14(10-20)8-17(16)24/h4-9,11-12H,1-3H3
InChIKeyRAAQVMOATCKKGG-UHFFFAOYSA-N
XLogP1.96
TPSA117.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

5-bromo-N-[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethylbenzenesulfonamide
CID 68500770
5-cyano-N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide
CID 25172475
3-cyano-N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methylbenzenesulfonamide
CID 25172064
N-[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-ethyl-2-methyl-5-nitrobenzenesulfonamide
CID 68501801
N,2-dimethyl-5-nitro-N-[(E)-[5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methylideneamino]benzenesulfonamide
CID 25169784
N-[(Z)-1-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)ethylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 46834968
N-[(E)-1-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)ethylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 57391917
N-[(E)-1-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)butylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 57390137
methyl 3-[(1-hydroxy-2-methylpropan-2-yl)-methylsulfamoyl]-4-methylbenzoate
CID 115902782
methyl 4-[[3-(dimethylsulfamoyl)-4-methylbenzoyl]amino]benzoate
CID 110295930
methyl 3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzoate
CID 62916612
methyl 4-methyl-3-[methyl-(2-oxo-2-piperazin-1-ylethyl)sulfamoyl]benzoate;hydrochloride
CID 119967573

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzoate?
The IUPAC name of methyl 3-[[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzoate (CID 68502208) is methyl 3-[[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzoate is COC(=O)c1ccc(C)c(S(=O)(=O)N(C)N=Cc2cnn3ccc(C#N)cc23)c1.
What is the InChIKey of methyl 3-[[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzoate?
The InChIKey is RAAQVMOATCKKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4S/c1-13-4-5-15(19(25)28-3)9-18(13)29(26,27)23(2)21-11-16-12-22-24-7-6-14(10-20)8-17(16)24/h4-9,11-12H,1-3H3.
What are the key properties of methyl 3-[[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzoate?
methyl 3-[[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzoate has a molecular weight of 411.44 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzoate is sourced from PubChem (CID 68502208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).