1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]ethanone

C27H27Cl2N5O — CID 19487033

IUPAC1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]ethanone
SMILESCc1ccc(-c2ccnc3c2c(C)nn3CC(=O)N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C27H27Cl2N5O/c1-18-3-6-21(7-4-18)22-9-10-30-27-26(22)19(2)31-34(27)17-25(35)33-13-11-32(12-14-33)16-20-5-8-23(28)24(29)15-20/h3-10,15H,11-14,16-17H2,1-2H3
InChIKeyPLRSJAVENHGCFI-UHFFFAOYSA-N
MW508.45 g/mol
LogP5.37
Rot. Bonds5

About 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]ethanone

1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]ethanone (PubChem CID 19487033) has the molecular formula C27H27Cl2N5O and a molecular weight of 508.45 g/mol. Its IUPAC name is 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]ethanone
PubChem CID19487033
Molecular FormulaC27H27Cl2N5O
Molecular Weight508.45 g/mol
Exact Mass507.16
IUPAC Name1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]ethanone
SMILESCc1ccc(-c2ccnc3c2c(C)nn3CC(=O)N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C27H27Cl2N5O/c1-18-3-6-21(7-4-18)22-9-10-30-27-26(22)19(2)31-34(27)17-25(35)33-13-11-32(12-14-33)16-20-5-8-23(28)24(29)15-20/h3-10,15H,11-14,16-17H2,1-2H3
InChIKeyPLRSJAVENHGCFI-UHFFFAOYSA-N
XLogP5.37
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.45
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone
CID 19485074
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone
CID 19485075
2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 19485232
1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone
CID 19506111
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone
CID 19485086
2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 19485264
2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19506135
2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19482198
1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]ethanone
CID 19481776
1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone
CID 19482273
1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)ethanone
CID 19489351
2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[3-(morpholin-4-ylmethyl)phenyl]acetamide
CID 19485391

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]ethanone (CID 19487033) is 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]ethanone is Cc1ccc(-c2ccnc3c2c(C)nn3CC(=O)N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1.
What is the InChIKey of 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]ethanone?
The InChIKey is PLRSJAVENHGCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N5O/c1-18-3-6-21(7-4-18)22-9-10-30-27-26(22)19(2)31-34(27)17-25(35)33-13-11-32(12-14-33)16-20-5-8-23(28)24(29)15-20/h3-10,15H,11-14,16-17H2,1-2H3.
What are the key properties of 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]ethanone?
1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]ethanone has a molecular weight of 508.45 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]ethanone is sourced from PubChem (CID 19487033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).