2-[[3-[(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium

C18H22N5O2+ — CID 59561498

IUPAC2-[[3-[(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium
SMILESC[N+](C)(C)CCNc1nn2ccccc2c1/N=C1\C=CC(=O)C=C1O
InChIInChI=1S/C18H21N5O2/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/h4-8,10,12H,9,11H2,1-3H3,(H-,19,21,24,25)/p+1/b20-14+
InChIKeyAVMMZMZTTDFPKP-XSFVSMFZSA-O
MW340.41 g/mol
LogP2.11
Rot. Bonds5

About 2-[[3-[(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium

2-[[3-[(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium (PubChem CID 59561498) has the molecular formula C18H22N5O2+ and a molecular weight of 340.41 g/mol. Its IUPAC name is 2-[[3-[(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[3-[(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium
PubChem CID59561498
Molecular FormulaC18H22N5O2+
Molecular Weight340.41 g/mol
Exact Mass340.18
IUPAC Name2-[[3-[(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium
SMILESC[N+](C)(C)CCNc1nn2ccccc2c1/N=C1\C=CC(=O)C=C1O
InChIInChI=1S/C18H21N5O2/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/h4-8,10,12H,9,11H2,1-3H3,(H-,19,21,24,25)/p+1/b20-14+
InChIKeyAVMMZMZTTDFPKP-XSFVSMFZSA-O
XLogP2.11
TPSA78.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', '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-[(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium?
The IUPAC name of 2-[[3-[(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium (CID 59561498) is 2-[[3-[(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium.
What is the SMILES notation for 2-[[3-[(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium?
The canonical SMILES for 2-[[3-[(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium is C[N+](C)(C)CCNc1nn2ccccc2c1/N=C1\C=CC(=O)C=C1O.
What is the InChIKey of 2-[[3-[(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium?
The InChIKey is AVMMZMZTTDFPKP-XSFVSMFZSA-O. The full InChI is InChI=1S/C18H21N5O2/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/h4-8,10,12H,9,11H2,1-3H3,(H-,19,21,24,25)/p+1/b20-14+.
What are the key properties of 2-[[3-[(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium?
2-[[3-[(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium has a molecular weight of 340.41 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium is sourced from PubChem (CID 59561498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).