N-[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-ethyl-2-methyl-5-nitrobenzenesulfonamide

C18H16N6O4S — CID 68501801

IUPACN-[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-ethyl-2-methyl-5-nitrobenzenesulfonamide
SMILESCCN(N=Cc1cnn2ccc(C#N)cc12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C18H16N6O4S/c1-3-23(29(27,28)18-9-16(24(25)26)5-4-13(18)2)21-12-15-11-20-22-7-6-14(10-19)8-17(15)22/h4-9,11-12H,3H2,1-2H3
InChIKeyKHWJURQRNRYYIC-UHFFFAOYSA-N
MW412.43 g/mol
LogP2.47
Rot. Bonds6

About N-[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-ethyl-2-methyl-5-nitrobenzenesulfonamide

N-[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-ethyl-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 68501801) has the molecular formula C18H16N6O4S and a molecular weight of 412.43 g/mol. Its IUPAC name is N-[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-ethyl-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-ethyl-2-methyl-5-nitrobenzenesulfonamide
PubChem CID68501801
Molecular FormulaC18H16N6O4S
Molecular Weight412.43 g/mol
Exact Mass412.10
IUPAC NameN-[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-ethyl-2-methyl-5-nitrobenzenesulfonamide
SMILESCCN(N=Cc1cnn2ccc(C#N)cc12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C18H16N6O4S/c1-3-23(29(27,28)18-9-16(24(25)26)5-4-13(18)2)21-12-15-11-20-22-7-6-14(10-19)8-17(15)22/h4-9,11-12H,3H2,1-2H3
InChIKeyKHWJURQRNRYYIC-UHFFFAOYSA-N
XLogP2.47
TPSA133.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-ethyl-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-ethyl-2-methyl-5-nitrobenzenesulfonamide (CID 68501801) is N-[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-ethyl-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-ethyl-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-ethyl-2-methyl-5-nitrobenzenesulfonamide is CCN(N=Cc1cnn2ccc(C#N)cc12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of N-[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-ethyl-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is KHWJURQRNRYYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O4S/c1-3-23(29(27,28)18-9-16(24(25)26)5-4-13(18)2)21-12-15-11-20-22-7-6-14(10-19)8-17(15)22/h4-9,11-12H,3H2,1-2H3.
What are the key properties of N-[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-ethyl-2-methyl-5-nitrobenzenesulfonamide?
N-[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-ethyl-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 412.43 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-ethyl-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 68501801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).