3-amino-2-chloro-4-[2-(2-imidazol-1-ylethylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-6-methylcyclohexa-2,5-dien-1-one

C19H18ClN7O — CID 59561348

IUPAC3-amino-2-chloro-4-[2-(2-imidazol-1-ylethylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-6-methylcyclohexa-2,5-dien-1-one
SMILESCC1=C/C(=N\c2c(NCCn3ccnc3)nn3ccccc23)C(N)=C(Cl)C1=O
InChIInChI=1S/C19H18ClN7O/c1-12-10-13(16(21)15(20)18(12)28)24-17-14-4-2-3-7-27(14)25-19(17)23-6-9-26-8-5-22-11-26/h2-5,7-8,10-11H,6,9,21H2,1H3,(H,23,25)/b24-13+
InChIKeyDJSUOPCBMMKYEX-ZMOGYAJESA-N
MW395.85 g/mol
LogP2.65
Rot. Bonds5

About 3-amino-2-chloro-4-[2-(2-imidazol-1-ylethylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-6-methylcyclohexa-2,5-dien-1-one

3-amino-2-chloro-4-[2-(2-imidazol-1-ylethylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-6-methylcyclohexa-2,5-dien-1-one (PubChem CID 59561348) has the molecular formula C19H18ClN7O and a molecular weight of 395.85 g/mol. Its IUPAC name is 3-amino-2-chloro-4-[2-(2-imidazol-1-ylethylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-6-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name3-amino-2-chloro-4-[2-(2-imidazol-1-ylethylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-6-methylcyclohexa-2,5-dien-1-one
PubChem CID59561348
Molecular FormulaC19H18ClN7O
Molecular Weight395.85 g/mol
Exact Mass395.13
IUPAC Name3-amino-2-chloro-4-[2-(2-imidazol-1-ylethylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-6-methylcyclohexa-2,5-dien-1-one
SMILESCC1=C/C(=N\c2c(NCCn3ccnc3)nn3ccccc23)C(N)=C(Cl)C1=O
InChIInChI=1S/C19H18ClN7O/c1-12-10-13(16(21)15(20)18(12)28)24-17-14-4-2-3-7-27(14)25-19(17)23-6-9-26-8-5-22-11-26/h2-5,7-8,10-11H,6,9,21H2,1H3,(H,23,25)/b24-13+
InChIKeyDJSUOPCBMMKYEX-ZMOGYAJESA-N
XLogP2.65
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-chloro-4-[2-(2-imidazol-1-ylethylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-6-methylcyclohexa-2,5-dien-1-one?
The IUPAC name of 3-amino-2-chloro-4-[2-(2-imidazol-1-ylethylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-6-methylcyclohexa-2,5-dien-1-one (CID 59561348) is 3-amino-2-chloro-4-[2-(2-imidazol-1-ylethylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-6-methylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 3-amino-2-chloro-4-[2-(2-imidazol-1-ylethylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-6-methylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 3-amino-2-chloro-4-[2-(2-imidazol-1-ylethylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-6-methylcyclohexa-2,5-dien-1-one is CC1=C/C(=N\c2c(NCCn3ccnc3)nn3ccccc23)C(N)=C(Cl)C1=O.
What is the InChIKey of 3-amino-2-chloro-4-[2-(2-imidazol-1-ylethylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-6-methylcyclohexa-2,5-dien-1-one?
The InChIKey is DJSUOPCBMMKYEX-ZMOGYAJESA-N. The full InChI is InChI=1S/C19H18ClN7O/c1-12-10-13(16(21)15(20)18(12)28)24-17-14-4-2-3-7-27(14)25-19(17)23-6-9-26-8-5-22-11-26/h2-5,7-8,10-11H,6,9,21H2,1H3,(H,23,25)/b24-13+.
What are the key properties of 3-amino-2-chloro-4-[2-(2-imidazol-1-ylethylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-6-methylcyclohexa-2,5-dien-1-one?
3-amino-2-chloro-4-[2-(2-imidazol-1-ylethylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-6-methylcyclohexa-2,5-dien-1-one has a molecular weight of 395.85 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-chloro-4-[2-(2-imidazol-1-ylethylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-6-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 59561348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).