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

C19H23ClN6O — CID 59561364

IUPAC3-amino-2-chloro-4-[2-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyridin-3-yl]imino-6-methylcyclohexa-2,5-dien-1-one
SMILESCC1=C/C(=N\c2c(NCCCN(C)C)nn3ccccc23)C(N)=C(Cl)C1=O
InChIInChI=1S/C19H23ClN6O/c1-12-11-13(16(21)15(20)18(12)27)23-17-14-7-4-5-10-26(14)24-19(17)22-8-6-9-25(2)3/h4-5,7,10-11H,6,8-9,21H2,1-3H3,(H,22,24)/b23-13+
InChIKeyCTDHTWJLWWATCL-YDZHTSKRSA-N
MW386.89 g/mol
LogP2.71
Rot. Bonds6

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

3-amino-2-chloro-4-[2-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyridin-3-yl]imino-6-methylcyclohexa-2,5-dien-1-one (PubChem CID 59561364) has the molecular formula C19H23ClN6O and a molecular weight of 386.89 g/mol. Its IUPAC name is 3-amino-2-chloro-4-[2-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyridin-3-yl]imino-6-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name3-amino-2-chloro-4-[2-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyridin-3-yl]imino-6-methylcyclohexa-2,5-dien-1-one
PubChem CID59561364
Molecular FormulaC19H23ClN6O
Molecular Weight386.89 g/mol
Exact Mass386.16
IUPAC Name3-amino-2-chloro-4-[2-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyridin-3-yl]imino-6-methylcyclohexa-2,5-dien-1-one
SMILESCC1=C/C(=N\c2c(NCCCN(C)C)nn3ccccc23)C(N)=C(Cl)C1=O
InChIInChI=1S/C19H23ClN6O/c1-12-11-13(16(21)15(20)18(12)27)23-17-14-7-4-5-10-26(14)24-19(17)22-8-6-9-25(2)3/h4-5,7,10-11H,6,8-9,21H2,1-3H3,(H,22,24)/b23-13+
InChIKeyCTDHTWJLWWATCL-YDZHTSKRSA-N
XLogP2.71
TPSA88.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.89
LogP ≤ 52.71
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-4-[2-[3-(dimethylamino)propylamino]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-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyridin-3-yl]imino-6-methylcyclohexa-2,5-dien-1-one (CID 59561364) is 3-amino-2-chloro-4-[2-[3-(dimethylamino)propylamino]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-[3-(dimethylamino)propylamino]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-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyridin-3-yl]imino-6-methylcyclohexa-2,5-dien-1-one is CC1=C/C(=N\c2c(NCCCN(C)C)nn3ccccc23)C(N)=C(Cl)C1=O.
What is the InChIKey of 3-amino-2-chloro-4-[2-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyridin-3-yl]imino-6-methylcyclohexa-2,5-dien-1-one?
The InChIKey is CTDHTWJLWWATCL-YDZHTSKRSA-N. The full InChI is InChI=1S/C19H23ClN6O/c1-12-11-13(16(21)15(20)18(12)27)23-17-14-7-4-5-10-26(14)24-19(17)22-8-6-9-25(2)3/h4-5,7,10-11H,6,8-9,21H2,1-3H3,(H,22,24)/b23-13+.
What are the key properties of 3-amino-2-chloro-4-[2-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyridin-3-yl]imino-6-methylcyclohexa-2,5-dien-1-one?
3-amino-2-chloro-4-[2-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyridin-3-yl]imino-6-methylcyclohexa-2,5-dien-1-one has a molecular weight of 386.89 g/mol, XLogP of 2.71, 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-4-[2-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyridin-3-yl]imino-6-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 59561364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).