[3,6-dimethyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

C27H29N5O2 — CID 20901421

IUPAC[3,6-dimethyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2cc(C)nc3c2c(C)nn3-c2ccc(C)cc2)CC1
InChIInChI=1S/C27H29N5O2/c1-18-9-11-21(12-10-18)32-26-25(20(3)29-32)22(17-19(2)28-26)27(33)31-15-13-30(14-16-31)23-7-5-6-8-24(23)34-4/h5-12,17H,13-16H2,1-4H3
InChIKeyMRGGANJVVLQQAI-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.32
Rot. Bonds4

About [3,6-dimethyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

[3,6-dimethyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 20901421) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is [3,6-dimethyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3,6-dimethyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID20901421
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name[3,6-dimethyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2cc(C)nc3c2c(C)nn3-c2ccc(C)cc2)CC1
InChIInChI=1S/C27H29N5O2/c1-18-9-11-21(12-10-18)32-26-25(20(3)29-32)22(17-19(2)28-26)27(33)31-15-13-30(14-16-31)23-7-5-6-8-24(23)34-4/h5-12,17H,13-16H2,1-4H3
InChIKeyMRGGANJVVLQQAI-UHFFFAOYSA-N
XLogP4.32
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2-chlorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 20863968
(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 51302006
azepan-1-yl-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 20927958
[3,6-dimethyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-[(3S)-3-(4-methylphenyl)pyrrolidin-1-yl]methanone
CID 92665368
[1-(2-chlorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-4-yl]-pyrrolidin-1-ylmethanone
CID 20863971
(2-methoxyphenyl)-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 53198334
[4-(2-methoxyphenyl)piperazin-1-yl]-(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 132970117
(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone
CID 92665225
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4116089
N-(2,4-dimethoxyphenyl)-3,6-dimethyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxamide
CID 20928182
N-(2-methoxy-5-methylphenyl)-3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 20927945
[4-(3-methylphenyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 16609903

Frequently Asked Questions

What is the IUPAC name of [3,6-dimethyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [3,6-dimethyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (CID 20901421) is [3,6-dimethyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3,6-dimethyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [3,6-dimethyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is COc1ccccc1N1CCN(C(=O)c2cc(C)nc3c2c(C)nn3-c2ccc(C)cc2)CC1.
What is the InChIKey of [3,6-dimethyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is MRGGANJVVLQQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-18-9-11-21(12-10-18)32-26-25(20(3)29-32)22(17-19(2)28-26)27(33)31-15-13-30(14-16-31)23-7-5-6-8-24(23)34-4/h5-12,17H,13-16H2,1-4H3.
What are the key properties of [3,6-dimethyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
[3,6-dimethyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 455.56 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,6-dimethyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 20901421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).