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

C27H27ClFN5O — CID 19481776

IUPAC1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]ethanone
SMILESCc1cccc(-c2ccnc3c2c(C)nn3CC(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)c1
InChIInChI=1S/C27H27ClFN5O/c1-18-4-3-5-20(14-18)23-8-9-30-27-26(23)19(2)31-34(27)17-25(35)33-12-10-32(11-13-33)16-21-6-7-22(29)15-24(21)28/h3-9,14-15H,10-13,16-17H2,1-2H3
InChIKeyXMTYKOCTJBNALU-UHFFFAOYSA-N
MW492.00 g/mol
LogP4.85
Rot. Bonds5

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

1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]ethanone (PubChem CID 19481776) has the molecular formula C27H27ClFN5O and a molecular weight of 492.00 g/mol. Its IUPAC name is 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]ethanone
PubChem CID19481776
Molecular FormulaC27H27ClFN5O
Molecular Weight492.00 g/mol
Exact Mass491.19
IUPAC Name1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]ethanone
SMILESCc1cccc(-c2ccnc3c2c(C)nn3CC(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)c1
InChIInChI=1S/C27H27ClFN5O/c1-18-4-3-5-20(14-18)23-8-9-30-27-26(23)19(2)31-34(27)17-25(35)33-12-10-32(11-13-33)16-21-6-7-22(29)15-24(21)28/h3-9,14-15H,10-13,16-17H2,1-2H3
InChIKeyXMTYKOCTJBNALU-UHFFFAOYSA-N
XLogP4.85
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.00
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone
CID 19485075
N-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19481970
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-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone
CID 19506111
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
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-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 19485232
2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19482198
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-bromo-5-methylpyrazol-1-yl)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19531470
2-(4-cyclopropyl-3-methylpyrazolo[3,4-b]pyridin-1-yl)-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19487314

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]ethanone?
The IUPAC name of 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) is 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]ethanone is Cc1cccc(-c2ccnc3c2c(C)nn3CC(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)c1.
What is the InChIKey of 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]ethanone?
The InChIKey is XMTYKOCTJBNALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O/c1-18-4-3-5-20(14-18)23-8-9-30-27-26(23)19(2)31-34(27)17-25(35)33-12-10-32(11-13-33)16-21-6-7-22(29)15-24(21)28/h3-9,14-15H,10-13,16-17H2,1-2H3.
What are the key properties of 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]ethanone?
1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]ethanone has a molecular weight of 492.00 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]ethanone is sourced from PubChem (CID 19481776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).