[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone

C18H22N6O — CID 95309286

IUPAC[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
SMILESCc1cc(C(=O)N2CCC[C@H]2c2cnn(C)c2)c2c(C)nn(C)c2n1
InChIInChI=1S/C18H22N6O/c1-11-8-14(16-12(2)21-23(4)17(16)20-11)18(25)24-7-5-6-15(24)13-9-19-22(3)10-13/h8-10,15H,5-7H2,1-4H3/t15-/m0/s1
InChIKeyWMDCOWQFNSIPDS-HNNXBMFYSA-N
MW338.42 g/mol
LogP2.30
Rot. Bonds2

About [(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone

[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone (PubChem CID 95309286) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is [(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
PubChem CID95309286
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
SMILESCc1cc(C(=O)N2CCC[C@H]2c2cnn(C)c2)c2c(C)nn(C)c2n1
InChIInChI=1S/C18H22N6O/c1-11-8-14(16-12(2)21-23(4)17(16)20-11)18(25)24-7-5-6-15(24)13-9-19-22(3)10-13/h8-10,15H,5-7H2,1-4H3/t15-/m0/s1
InChIKeyWMDCOWQFNSIPDS-HNNXBMFYSA-N
XLogP2.30
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 46514691
(1,5-dimethylpyrazol-3-yl)-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 86888139
[(2R)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 95280694
(4-cyclopentylpiperazin-1-yl)-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 56811591
(4-cyclopropyl-2-methylpiperazin-1-yl)-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 162628135
piperidin-1-yl-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 16620882
azepan-1-yl-[1-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)piperidin-4-yl]methanone
CID 35430308
(7-fluoro-2-methylquinolin-3-yl)-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 56825019
(3,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)-(2-phenylpiperidin-1-yl)methanone
CID 19589193
(3,5-dimethyl-2-pyridinyl)-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 136521822
[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 95336725
[(3R)-3-hydroxypyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 111561787

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone?
The IUPAC name of [(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone (CID 95309286) is [(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone.
What is the SMILES notation for [(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone?
The canonical SMILES for [(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone is Cc1cc(C(=O)N2CCC[C@H]2c2cnn(C)c2)c2c(C)nn(C)c2n1.
What is the InChIKey of [(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone?
The InChIKey is WMDCOWQFNSIPDS-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N6O/c1-11-8-14(16-12(2)21-23(4)17(16)20-11)18(25)24-7-5-6-15(24)13-9-19-22(3)10-13/h8-10,15H,5-7H2,1-4H3/t15-/m0/s1.
What are the key properties of [(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone?
[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone has a molecular weight of 338.42 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone is sourced from PubChem (CID 95309286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).