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

C21H24N4O — CID 95331641

IUPAC[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
SMILESCc1cc(C(=O)N2CC[C@@H](c3ccccc3C)C2)c2c(C)nn(C)c2n1
InChIInChI=1S/C21H24N4O/c1-13-7-5-6-8-17(13)16-9-10-25(12-16)21(26)18-11-14(2)22-20-19(18)15(3)23-24(20)4/h5-8,11,16H,9-10,12H2,1-4H3/t16-/m1/s1
InChIKeyNCZDGNLHPMBQOW-MRXNPFEDSA-N
MW348.45 g/mol
LogP3.52
Rot. Bonds2

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

[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone (PubChem CID 95331641) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is [(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
PubChem CID95331641
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
SMILESCc1cc(C(=O)N2CC[C@@H](c3ccccc3C)C2)c2c(C)nn(C)c2n1
InChIInChI=1S/C21H24N4O/c1-13-7-5-6-8-17(13)16-9-10-25(12-16)21(26)18-11-14(2)22-20-19(18)15(3)23-24(20)4/h5-8,11,16H,9-10,12H2,1-4H3/t16-/m1/s1
InChIKeyNCZDGNLHPMBQOW-MRXNPFEDSA-N
XLogP3.52
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 95331642
[(3R)-3-hydroxypyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 111561787
(3R,4R)-4-hydroxy-1-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)piperidine-3-carboxylic acid
CID 165423721
(4-cyclopentylpiperazin-1-yl)-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 56811591
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
[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 34741949
[(3S)-3-pyrazol-1-ylpiperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 95274393
[4-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 60510310
(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridin-4-yl)-pyrrolidin-1-ylmethanone
CID 39891388
ethyl 1-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)piperidine-4-carboxylate
CID 30755393
[3,6-dimethyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-[(3S)-3-(4-methylphenyl)pyrrolidin-1-yl]methanone
CID 92665368

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone?
The IUPAC name of [(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone (CID 95331641) is [(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone.
What is the SMILES notation for [(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone?
The canonical SMILES for [(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone is Cc1cc(C(=O)N2CC[C@@H](c3ccccc3C)C2)c2c(C)nn(C)c2n1.
What is the InChIKey of [(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone?
The InChIKey is NCZDGNLHPMBQOW-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H24N4O/c1-13-7-5-6-8-17(13)16-9-10-25(12-16)21(26)18-11-14(2)22-20-19(18)15(3)23-24(20)4/h5-8,11,16H,9-10,12H2,1-4H3/t16-/m1/s1.
What are the key properties of [(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone?
[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone has a molecular weight of 348.45 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone is sourced from PubChem (CID 95331641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).