N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-(trifluoromethyl)benzenesulfonamide

C18H14F3N5O2S — CID 25172065

IUPACN-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccc(C(F)(F)F)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIInChI=1S/C18H14F3N5O2S/c1-12-3-4-15(18(19,20)21)8-17(12)29(27,28)25(2)23-10-14-11-24-26-6-5-13(9-22)7-16(14)26/h3-8,10-11H,1-2H3/b23-10+
InChIKeyKTPBUWRWQLOVEN-AUEPDCJTSA-N
MW421.40 g/mol
LogP3.19
Rot. Bonds4

About N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-(trifluoromethyl)benzenesulfonamide

N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 25172065) has the molecular formula C18H14F3N5O2S and a molecular weight of 421.40 g/mol. Its IUPAC name is N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-(trifluoromethyl)benzenesulfonamide
PubChem CID25172065
Molecular FormulaC18H14F3N5O2S
Molecular Weight421.40 g/mol
Exact Mass421.08
IUPAC NameN-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccc(C(F)(F)F)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIInChI=1S/C18H14F3N5O2S/c1-12-3-4-15(18(19,20)21)8-17(12)29(27,28)25(2)23-10-14-11-24-26-6-5-13(9-22)7-16(14)26/h3-8,10-11H,1-2H3/b23-10+
InChIKeyKTPBUWRWQLOVEN-AUEPDCJTSA-N
XLogP3.19
TPSA90.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-(3-(4-methylphenyl)-4-cyano-1H-pyrazol-1-yl)benzenesulfonamide
CID 25227548
N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 25172062
N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-ethyl-2-methyl-5-nitrobenzenesulfonamide
CID 25172661
3-[4-[3-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide
CID 166490753
3-pyrazolo[1,5-a]pyridin-3-yl-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfon-amide
CID 134823683
N,2-dimethyl-5-nitro-N-[(E)-[5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methylideneamino]benzenesulfonamide
CID 25169784
N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-fluoro-N-methyl-5-nitrobenzenesulfonamide
CID 25170003
N,2-dimethyl-5-nitro-N-[(E)-pyrazolo[1,5-a]pyridin-3-ylmethylideneamino]benzenesulfonamide
CID 25171641
N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-3-nitrobenzenesulfonamide
CID 25172063
N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethylbenzenesulfonamide
CID 25172066
N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-4-nitrobenzenesulfonamide
CID 25172270
N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-5-fluoro-N,2-dimethylbenzenesulfonamide
CID 25172271

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-(trifluoromethyl)benzenesulfonamide (CID 25172065) is N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-(trifluoromethyl)benzenesulfonamide is Cc1ccc(C(F)(F)F)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12.
What is the InChIKey of N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is KTPBUWRWQLOVEN-AUEPDCJTSA-N. The full InChI is InChI=1S/C18H14F3N5O2S/c1-12-3-4-15(18(19,20)21)8-17(12)29(27,28)25(2)23-10-14-11-24-26-6-5-13(9-22)7-16(14)26/h3-8,10-11H,1-2H3/b23-10+.
What are the key properties of N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-(trifluoromethyl)benzenesulfonamide?
N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 421.40 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 25172065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).