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

C20H21ClN7O+ — CID 59561467

IUPAC3-amino-2-chloro-6-methyl-4-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one
SMILESCC1=C/C(=N\c2c(NCCn3cc[n+](C)c3)nn3ccccc23)C(N)=C(Cl)C1=O
InChIInChI=1S/C20H20ClN7O/c1-13-11-14(17(22)16(21)19(13)29)24-18-15-5-3-4-7-28(15)25-20(18)23-6-8-27-10-9-26(2)12-27/h3-5,7,9-12H,6,8H2,1-2H3,(H2-,22,23,25,29)/p+1/b24-14+
InChIKeyKURLUOYYIBSWDA-ZVHZXABRSA-O
MW410.89 g/mol
LogP2.08
Rot. Bonds5

About 3-amino-2-chloro-6-methyl-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-2-chloro-6-methyl-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 59561467) has the molecular formula C20H21ClN7O+ and a molecular weight of 410.89 g/mol. Its IUPAC name is 3-amino-2-chloro-6-methyl-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-2-chloro-6-methyl-4-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one
PubChem CID59561467
Molecular FormulaC20H21ClN7O+
Molecular Weight410.89 g/mol
Exact Mass410.15
IUPAC Name3-amino-2-chloro-6-methyl-4-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one
SMILESCC1=C/C(=N\c2c(NCCn3cc[n+](C)c3)nn3ccccc23)C(N)=C(Cl)C1=O
InChIInChI=1S/C20H20ClN7O/c1-13-11-14(17(22)16(21)19(13)29)24-18-15-5-3-4-7-28(15)25-20(18)23-6-8-27-10-9-26(2)12-27/h3-5,7,9-12H,6,8H2,1-2H3,(H2-,22,23,25,29)/p+1/b24-14+
InChIKeyKURLUOYYIBSWDA-ZVHZXABRSA-O
XLogP2.08
TPSA93.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.89
LogP ≤ 52.08
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': '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-2-chloro-6-methyl-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-2-chloro-6-methyl-4-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one (CID 59561467) is 3-amino-2-chloro-6-methyl-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-2-chloro-6-methyl-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-2-chloro-6-methyl-4-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one is CC1=C/C(=N\c2c(NCCn3cc[n+](C)c3)nn3ccccc23)C(N)=C(Cl)C1=O.
What is the InChIKey of 3-amino-2-chloro-6-methyl-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 KURLUOYYIBSWDA-ZVHZXABRSA-O. The full InChI is InChI=1S/C20H20ClN7O/c1-13-11-14(17(22)16(21)19(13)29)24-18-15-5-3-4-7-28(15)25-20(18)23-6-8-27-10-9-26(2)12-27/h3-5,7,9-12H,6,8H2,1-2H3,(H2-,22,23,25,29)/p+1/b24-14+.
What are the key properties of 3-amino-2-chloro-6-methyl-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-2-chloro-6-methyl-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 410.89 g/mol, XLogP of 2.08, 5 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-[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 59561467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).