3-amino-4-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one

C19H20N7O+ — CID 59561454

IUPAC3-amino-4-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one
SMILESC[n+]1ccn(CCNc2nn3ccccc3c2/N=C2\C=CC(=O)C=C2N)c1
InChIInChI=1S/C19H19N7O/c1-24-10-11-25(13-24)9-7-21-19-18(17-4-2-3-8-26(17)23-19)22-16-6-5-14(27)12-15(16)20/h2-6,8,10-13H,7,9H2,1H3,(H2-,20,21,23,27)/p+1/b22-16+
InChIKeyPCDIZUWWKZXNPI-CJLVFECKSA-O
MW362.42 g/mol
LogP1.13
Rot. Bonds5

About 3-amino-4-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one

3-amino-4-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one (PubChem CID 59561454) has the molecular formula C19H20N7O+ and a molecular weight of 362.42 g/mol. Its IUPAC name is 3-amino-4-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name3-amino-4-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one
PubChem CID59561454
Molecular FormulaC19H20N7O+
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name3-amino-4-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one
SMILESC[n+]1ccn(CCNc2nn3ccccc3c2/N=C2\C=CC(=O)C=C2N)c1
InChIInChI=1S/C19H19N7O/c1-24-10-11-25(13-24)9-7-21-19-18(17-4-2-3-8-26(17)23-19)22-16-6-5-14(27)12-15(16)20/h2-6,8,10-13H,7,9H2,1H3,(H2-,20,21,23,27)/p+1/b22-16+
InChIKeyPCDIZUWWKZXNPI-CJLVFECKSA-O
XLogP1.13
TPSA93.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one?
The IUPAC name of 3-amino-4-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one (CID 59561454) is 3-amino-4-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 3-amino-4-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one?
The canonical SMILES for 3-amino-4-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one is C[n+]1ccn(CCNc2nn3ccccc3c2/N=C2\C=CC(=O)C=C2N)c1.
What is the InChIKey of 3-amino-4-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one?
The InChIKey is PCDIZUWWKZXNPI-CJLVFECKSA-O. The full InChI is InChI=1S/C19H19N7O/c1-24-10-11-25(13-24)9-7-21-19-18(17-4-2-3-8-26(17)23-19)22-16-6-5-14(27)12-15(16)20/h2-6,8,10-13H,7,9H2,1H3,(H2-,20,21,23,27)/p+1/b22-16+.
What are the key properties of 3-amino-4-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one?
3-amino-4-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one has a molecular weight of 362.42 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 59561454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).