2-[[3-[(4,6-dioxocyclohex-2-en-1-ylidene)amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium

C18H22N5O2+ — CID 91541398

IUPAC2-[[3-[(4,6-dioxocyclohex-2-en-1-ylidene)amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium
SMILESC[N+](C)(C)CCNc1nn2ccccc2c1/N=C1\C=CC(=O)CC1=O
InChIInChI=1S/C18H22N5O2/c1-23(2,3)11-9-19-18-17(15-6-4-5-10-22(15)21-18)20-14-8-7-13(24)12-16(14)25/h4-8,10H,9,11-12H2,1-3H3,(H,19,21)/q+1/b20-14+
InChIKeyXEGXNNHTYMFGAM-XSFVSMFZSA-N
MW340.41 g/mol
LogP1.62
Rot. Bonds5

About 2-[[3-[(4,6-dioxocyclohex-2-en-1-ylidene)amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium

2-[[3-[(4,6-dioxocyclohex-2-en-1-ylidene)amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium (PubChem CID 91541398) has the molecular formula C18H22N5O2+ and a molecular weight of 340.41 g/mol. Its IUPAC name is 2-[[3-[(4,6-dioxocyclohex-2-en-1-ylidene)amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[3-[(4,6-dioxocyclohex-2-en-1-ylidene)amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium
PubChem CID91541398
Molecular FormulaC18H22N5O2+
Molecular Weight340.41 g/mol
Exact Mass340.18
IUPAC Name2-[[3-[(4,6-dioxocyclohex-2-en-1-ylidene)amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium
SMILESC[N+](C)(C)CCNc1nn2ccccc2c1/N=C1\C=CC(=O)CC1=O
InChIInChI=1S/C18H22N5O2/c1-23(2,3)11-9-19-18-17(15-6-4-5-10-22(15)21-18)20-14-8-7-13(24)12-16(14)25/h4-8,10H,9,11-12H2,1-3H3,(H,19,21)/q+1/b20-14+
InChIKeyXEGXNNHTYMFGAM-XSFVSMFZSA-N
XLogP1.62
TPSA75.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4,6-dioxocyclohex-2-en-1-ylidene)amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium?
The IUPAC name of 2-[[3-[(4,6-dioxocyclohex-2-en-1-ylidene)amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium (CID 91541398) is 2-[[3-[(4,6-dioxocyclohex-2-en-1-ylidene)amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium.
What is the SMILES notation for 2-[[3-[(4,6-dioxocyclohex-2-en-1-ylidene)amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium?
The canonical SMILES for 2-[[3-[(4,6-dioxocyclohex-2-en-1-ylidene)amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium is C[N+](C)(C)CCNc1nn2ccccc2c1/N=C1\C=CC(=O)CC1=O.
What is the InChIKey of 2-[[3-[(4,6-dioxocyclohex-2-en-1-ylidene)amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium?
The InChIKey is XEGXNNHTYMFGAM-XSFVSMFZSA-N. The full InChI is InChI=1S/C18H22N5O2/c1-23(2,3)11-9-19-18-17(15-6-4-5-10-22(15)21-18)20-14-8-7-13(24)12-16(14)25/h4-8,10H,9,11-12H2,1-3H3,(H,19,21)/q+1/b20-14+.
What are the key properties of 2-[[3-[(4,6-dioxocyclohex-2-en-1-ylidene)amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium?
2-[[3-[(4,6-dioxocyclohex-2-en-1-ylidene)amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium has a molecular weight of 340.41 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4,6-dioxocyclohex-2-en-1-ylidene)amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium is sourced from PubChem (CID 91541398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).