2-[2-[2-(dimethylamino)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]imino-5-iminocyclohex-3-en-1-one

C17H19N5O2 — CID 90924242

IUPAC2-[2-[2-(dimethylamino)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]imino-5-iminocyclohex-3-en-1-one
SMILES[H]/N=C1/C=C/C(=N\c2c(OCCN(C)C)nn3ccccc23)C(=O)C1
InChIInChI=1S/C17H19N5O2/c1-21(2)9-10-24-17-16(14-5-3-4-8-22(14)20-17)19-13-7-6-12(18)11-15(13)23/h3-8,18H,9-11H2,1-2H3/b18-12-,19-13+
InChIKeyTVUCNUUFLVJTAW-MGYAYREDSA-N
MW325.37 g/mol
LogP1.90
Rot. Bonds5

About 2-[2-[2-(dimethylamino)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]imino-5-iminocyclohex-3-en-1-one

2-[2-[2-(dimethylamino)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]imino-5-iminocyclohex-3-en-1-one (PubChem CID 90924242) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is 2-[2-[2-(dimethylamino)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]imino-5-iminocyclohex-3-en-1-one.

Molecular Properties

Compound Name2-[2-[2-(dimethylamino)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]imino-5-iminocyclohex-3-en-1-one
PubChem CID90924242
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Name2-[2-[2-(dimethylamino)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]imino-5-iminocyclohex-3-en-1-one
SMILES[H]/N=C1/C=C/C(=N\c2c(OCCN(C)C)nn3ccccc23)C(=O)C1
InChIInChI=1S/C17H19N5O2/c1-21(2)9-10-24-17-16(14-5-3-4-8-22(14)20-17)19-13-7-6-12(18)11-15(13)23/h3-8,18H,9-11H2,1-2H3/b18-12-,19-13+
InChIKeyTVUCNUUFLVJTAW-MGYAYREDSA-N
XLogP1.90
TPSA83.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(dimethylamino)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]imino-5-iminocyclohex-3-en-1-one?
The IUPAC name of 2-[2-[2-(dimethylamino)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]imino-5-iminocyclohex-3-en-1-one (CID 90924242) is 2-[2-[2-(dimethylamino)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]imino-5-iminocyclohex-3-en-1-one.
What is the SMILES notation for 2-[2-[2-(dimethylamino)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]imino-5-iminocyclohex-3-en-1-one?
The canonical SMILES for 2-[2-[2-(dimethylamino)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]imino-5-iminocyclohex-3-en-1-one is [H]/N=C1/C=C/C(=N\c2c(OCCN(C)C)nn3ccccc23)C(=O)C1.
What is the InChIKey of 2-[2-[2-(dimethylamino)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]imino-5-iminocyclohex-3-en-1-one?
The InChIKey is TVUCNUUFLVJTAW-MGYAYREDSA-N. The full InChI is InChI=1S/C17H19N5O2/c1-21(2)9-10-24-17-16(14-5-3-4-8-22(14)20-17)19-13-7-6-12(18)11-15(13)23/h3-8,18H,9-11H2,1-2H3/b18-12-,19-13+.
What are the key properties of 2-[2-[2-(dimethylamino)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]imino-5-iminocyclohex-3-en-1-one?
2-[2-[2-(dimethylamino)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]imino-5-iminocyclohex-3-en-1-one has a molecular weight of 325.37 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(dimethylamino)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]imino-5-iminocyclohex-3-en-1-one is sourced from PubChem (CID 90924242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).