3-amino-2-chloro-6-methyl-4-[2-[3-(3-methylimidazol-3-ium-1-yl)propylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one

C21H23ClN7O+ — CID 59561448

IUPAC3-amino-2-chloro-6-methyl-4-[2-[3-(3-methylimidazol-3-ium-1-yl)propylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one
SMILESCC1=C/C(=N\c2c(NCCCn3cc[n+](C)c3)nn3ccccc23)C(N)=C(Cl)C1=O
InChIInChI=1S/C21H22ClN7O/c1-14-12-15(18(23)17(22)20(14)30)25-19-16-6-3-4-9-29(16)26-21(19)24-7-5-8-28-11-10-27(2)13-28/h3-4,6,9-13H,5,7-8H2,1-2H3,(H2-,23,24,26,30)/p+1/b25-15+
InChIKeyOQCRTRWBDSTQEK-MFKUBSTISA-O
MW424.92 g/mol
LogP2.47
Rot. Bonds6

About 3-amino-2-chloro-6-methyl-4-[2-[3-(3-methylimidazol-3-ium-1-yl)propylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one

3-amino-2-chloro-6-methyl-4-[2-[3-(3-methylimidazol-3-ium-1-yl)propylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one (PubChem CID 59561448) has the molecular formula C21H23ClN7O+ and a molecular weight of 424.92 g/mol. Its IUPAC name is 3-amino-2-chloro-6-methyl-4-[2-[3-(3-methylimidazol-3-ium-1-yl)propylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name3-amino-2-chloro-6-methyl-4-[2-[3-(3-methylimidazol-3-ium-1-yl)propylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one
PubChem CID59561448
Molecular FormulaC21H23ClN7O+
Molecular Weight424.92 g/mol
Exact Mass424.16
IUPAC Name3-amino-2-chloro-6-methyl-4-[2-[3-(3-methylimidazol-3-ium-1-yl)propylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one
SMILESCC1=C/C(=N\c2c(NCCCn3cc[n+](C)c3)nn3ccccc23)C(N)=C(Cl)C1=O
InChIInChI=1S/C21H22ClN7O/c1-14-12-15(18(23)17(22)20(14)30)25-19-16-6-3-4-9-29(16)26-21(19)24-7-5-8-28-11-10-27(2)13-28/h3-4,6,9-13H,5,7-8H2,1-2H3,(H2-,23,24,26,30)/p+1/b25-15+
InChIKeyOQCRTRWBDSTQEK-MFKUBSTISA-O
XLogP2.47
TPSA93.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.92
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-chloro-6-methyl-4-[2-[3-(3-methylimidazol-3-ium-1-yl)propylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one?
The IUPAC name of 3-amino-2-chloro-6-methyl-4-[2-[3-(3-methylimidazol-3-ium-1-yl)propylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one (CID 59561448) is 3-amino-2-chloro-6-methyl-4-[2-[3-(3-methylimidazol-3-ium-1-yl)propylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 3-amino-2-chloro-6-methyl-4-[2-[3-(3-methylimidazol-3-ium-1-yl)propylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one?
The canonical SMILES for 3-amino-2-chloro-6-methyl-4-[2-[3-(3-methylimidazol-3-ium-1-yl)propylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one is CC1=C/C(=N\c2c(NCCCn3cc[n+](C)c3)nn3ccccc23)C(N)=C(Cl)C1=O.
What is the InChIKey of 3-amino-2-chloro-6-methyl-4-[2-[3-(3-methylimidazol-3-ium-1-yl)propylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one?
The InChIKey is OQCRTRWBDSTQEK-MFKUBSTISA-O. The full InChI is InChI=1S/C21H22ClN7O/c1-14-12-15(18(23)17(22)20(14)30)25-19-16-6-3-4-9-29(16)26-21(19)24-7-5-8-28-11-10-27(2)13-28/h3-4,6,9-13H,5,7-8H2,1-2H3,(H2-,23,24,26,30)/p+1/b25-15+.
What are the key properties of 3-amino-2-chloro-6-methyl-4-[2-[3-(3-methylimidazol-3-ium-1-yl)propylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one?
3-amino-2-chloro-6-methyl-4-[2-[3-(3-methylimidazol-3-ium-1-yl)propylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one has a molecular weight of 424.92 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-chloro-6-methyl-4-[2-[3-(3-methylimidazol-3-ium-1-yl)propylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 59561448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).