(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]methanone

C27H24ClN7O — CID 46093151

IUPAC(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]methanone
SMILESCc1nn(C)c2ncc(C(=O)N3CCN(c4nc5ccccc5nc4-c4ccccc4)CC3)c(Cl)c12
InChIInChI=1S/C27H24ClN7O/c1-17-22-23(28)19(16-29-25(22)33(2)32-17)27(36)35-14-12-34(13-15-35)26-24(18-8-4-3-5-9-18)30-20-10-6-7-11-21(20)31-26/h3-11,16H,12-15H2,1-2H3
InChIKeyKVZWLILLCCLWPC-UHFFFAOYSA-N
MW497.99 g/mol
LogP4.50
Rot. Bonds3

About (4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]methanone

(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]methanone (PubChem CID 46093151) has the molecular formula C27H24ClN7O and a molecular weight of 497.99 g/mol. Its IUPAC name is (4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]methanone
PubChem CID46093151
Molecular FormulaC27H24ClN7O
Molecular Weight497.99 g/mol
Exact Mass497.17
IUPAC Name(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]methanone
SMILESCc1nn(C)c2ncc(C(=O)N3CCN(c4nc5ccccc5nc4-c4ccccc4)CC3)c(Cl)c12
InChIInChI=1S/C27H24ClN7O/c1-17-22-23(28)19(16-29-25(22)33(2)32-17)27(36)35-14-12-34(13-15-35)26-24(18-8-4-3-5-9-18)30-20-10-6-7-11-21(20)31-26/h3-11,16H,12-15H2,1-2H3
InChIKeyKVZWLILLCCLWPC-UHFFFAOYSA-N
XLogP4.50
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.99
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]methanone
CID 46093080
(4-chlorophenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone
CID 46093514
(2-fluorophenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone
CID 46093474
(5-fluoro-2-methylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone
CID 46093511
(4-fluorophenyl)-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]methanone
CID 46093007
1-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)ethanone
CID 70807283
(4-tert-butylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone
CID 46093506
(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone
CID 156533155
(4-benzylpiperazin-1-yl)-[4-chloro-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-5-yl]methanone
CID 44891810
[4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 46093638
1-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)piperidine-4-carboxylic acid
CID 119349357
methyl 4-oxo-4-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]butanoate
CID 46093444

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]methanone (CID 46093151) is (4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]methanone is Cc1nn(C)c2ncc(C(=O)N3CCN(c4nc5ccccc5nc4-c4ccccc4)CC3)c(Cl)c12.
What is the InChIKey of (4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]methanone?
The InChIKey is KVZWLILLCCLWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN7O/c1-17-22-23(28)19(16-29-25(22)33(2)32-17)27(36)35-14-12-34(13-15-35)26-24(18-8-4-3-5-9-18)30-20-10-6-7-11-21(20)31-26/h3-11,16H,12-15H2,1-2H3.
What are the key properties of (4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]methanone?
(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]methanone has a molecular weight of 497.99 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 46093151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).