[(3S)-3-pyrazol-1-ylpiperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone

C18H22N6O — CID 95274393

IUPAC[(3S)-3-pyrazol-1-ylpiperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
SMILESCc1cc(C(=O)N2CCC[C@H](n3cccn3)C2)c2c(C)nn(C)c2n1
InChIInChI=1S/C18H22N6O/c1-12-10-15(16-13(2)21-22(3)17(16)20-12)18(25)23-8-4-6-14(11-23)24-9-5-7-19-24/h5,7,9-10,14H,4,6,8,11H2,1-3H3/t14-/m0/s1
InChIKeyBSNUTRLSEHBIEE-AWEZNQCLSA-N
MW338.42 g/mol
LogP2.26
Rot. Bonds2

About [(3S)-3-pyrazol-1-ylpiperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone

[(3S)-3-pyrazol-1-ylpiperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone (PubChem CID 95274393) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is [(3S)-3-pyrazol-1-ylpiperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-pyrazol-1-ylpiperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
PubChem CID95274393
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name[(3S)-3-pyrazol-1-ylpiperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
SMILESCc1cc(C(=O)N2CCC[C@H](n3cccn3)C2)c2c(C)nn(C)c2n1
InChIInChI=1S/C18H22N6O/c1-12-10-15(16-13(2)21-22(3)17(16)20-12)18(25)23-8-4-6-14(11-23)24-9-5-7-19-24/h5,7,9-10,14H,4,6,8,11H2,1-3H3/t14-/m0/s1
InChIKeyBSNUTRLSEHBIEE-AWEZNQCLSA-N
XLogP2.26
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 ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-3-hydroxypyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 111561787
piperidin-1-yl-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 16620882
(4-cyclopentylpiperazin-1-yl)-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 56811591
[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 97206767
[3-(imidazol-1-ylmethyl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 72923772
(2,5-dimethylthiophen-3-yl)-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 95282542
[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 95331641
[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 95331642
azepan-1-yl-[1-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)piperidin-4-yl]methanone
CID 35430308
(3R,4R)-4-hydroxy-1-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)piperidine-3-carboxylic acid
CID 165423721
5-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one
CID 157016289
1,6-dimethyl-3-[(3S)-3-pyrazol-1-ylpiperidine-1-carbonyl]pyridin-2-one
CID 95283135

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-pyrazol-1-ylpiperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone?
The IUPAC name of [(3S)-3-pyrazol-1-ylpiperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone (CID 95274393) is [(3S)-3-pyrazol-1-ylpiperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone.
What is the SMILES notation for [(3S)-3-pyrazol-1-ylpiperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone?
The canonical SMILES for [(3S)-3-pyrazol-1-ylpiperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone is Cc1cc(C(=O)N2CCC[C@H](n3cccn3)C2)c2c(C)nn(C)c2n1.
What is the InChIKey of [(3S)-3-pyrazol-1-ylpiperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone?
The InChIKey is BSNUTRLSEHBIEE-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N6O/c1-12-10-15(16-13(2)21-22(3)17(16)20-12)18(25)23-8-4-6-14(11-23)24-9-5-7-19-24/h5,7,9-10,14H,4,6,8,11H2,1-3H3/t14-/m0/s1.
What are the key properties of [(3S)-3-pyrazol-1-ylpiperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone?
[(3S)-3-pyrazol-1-ylpiperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone has a molecular weight of 338.42 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-pyrazol-1-ylpiperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone is sourced from PubChem (CID 95274393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).