[4-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C24H21ClN4O — CID 7627258

IUPAC[4-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCc1ccc(-n2nc(C)c3c(Cl)c(C(=O)N4CCc5ccccc5C4)cnc32)cc1
InChIInChI=1S/C24H21ClN4O/c1-15-7-9-19(10-8-15)29-23-21(16(2)27-29)22(25)20(13-26-23)24(30)28-12-11-17-5-3-4-6-18(17)14-28/h3-10,13H,11-12,14H2,1-2H3
InChIKeyZZFBNPSBUCMNMZ-UHFFFAOYSA-N
MW416.91 g/mol
LogP4.89
Rot. Bonds2

About [4-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[4-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 7627258) has the molecular formula C24H21ClN4O and a molecular weight of 416.91 g/mol. Its IUPAC name is [4-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[4-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID7627258
Molecular FormulaC24H21ClN4O
Molecular Weight416.91 g/mol
Exact Mass416.14
IUPAC Name[4-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCc1ccc(-n2nc(C)c3c(Cl)c(C(=O)N4CCc5ccccc5C4)cnc32)cc1
InChIInChI=1S/C24H21ClN4O/c1-15-7-9-19(10-8-15)29-23-21(16(2)27-29)22(25)20(13-26-23)24(30)28-12-11-17-5-3-4-6-18(17)14-28/h3-10,13H,11-12,14H2,1-2H3
InChIKeyZZFBNPSBUCMNMZ-UHFFFAOYSA-N
XLogP4.89
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [4-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 7627258) is [4-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [4-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [4-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is Cc1ccc(-n2nc(C)c3c(Cl)c(C(=O)N4CCc5ccccc5C4)cnc32)cc1.
What is the InChIKey of [4-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is ZZFBNPSBUCMNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O/c1-15-7-9-19(10-8-15)29-23-21(16(2)27-29)22(25)20(13-26-23)24(30)28-12-11-17-5-3-4-6-18(17)14-28/h3-10,13H,11-12,14H2,1-2H3.
What are the key properties of [4-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[4-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 416.91 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 7627258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).