(4-prop-2-enoxyphenyl)-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone

C20H21N5O2 — CID 110234085

IUPAC(4-prop-2-enoxyphenyl)-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone
SMILESC=CCOc1ccc(C(=O)N2CCCC(c3[nH]nc4nccnc34)C2)cc1
InChIInChI=1S/C20H21N5O2/c1-2-12-27-16-7-5-14(6-8-16)20(26)25-11-3-4-15(13-25)17-18-19(24-23-17)22-10-9-21-18/h2,5-10,15H,1,3-4,11-13H2,(H,22,23,24)
InChIKeyKOSMLDQYYNDAMR-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.94
Rot. Bonds5

About (4-prop-2-enoxyphenyl)-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone

(4-prop-2-enoxyphenyl)-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone (PubChem CID 110234085) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is (4-prop-2-enoxyphenyl)-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-prop-2-enoxyphenyl)-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone
PubChem CID110234085
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name(4-prop-2-enoxyphenyl)-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone
SMILESC=CCOc1ccc(C(=O)N2CCCC(c3[nH]nc4nccnc34)C2)cc1
InChIInChI=1S/C20H21N5O2/c1-2-12-27-16-7-5-14(6-8-16)20(26)25-11-3-4-15(13-25)17-18-19(24-23-17)22-10-9-21-18/h2,5-10,15H,1,3-4,11-13H2,(H,22,23,24)
InChIKeyKOSMLDQYYNDAMR-UHFFFAOYSA-N
XLogP2.94
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4-prop-2-enoxyphenyl)-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone with MolForge

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Related Compounds

phenyl-[(3S)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone
CID 51590018
(3-methoxyphenyl)-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone
CID 110234060
(2,5-dimethoxyphenyl)-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone
CID 110243925
(2,5-dimethoxyphenyl)-[(3S)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone
CID 92594479
2-(4-methoxyphenyl)sulfonyl-1-[(3S)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]ethanone
CID 51596396
2-(4-chlorophenyl)-1-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]ethanone
CID 110234073
(4,7-dimethoxy-1H-indol-2-yl)-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone
CID 46965642
[3-(1-aminoethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride
CID 119596081
[3-(methylaminomethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride
CID 119398196
(7-chloro-4-methoxyquinolin-3-yl)-[(3R)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone
CID 92611601
3-[(3R)-1-benzylpiperidin-3-yl]-2H-pyrazolo[3,4-b]pyrazine
CID 95853465
(4R)-1-(3-methoxyphenyl)-4-[(3S)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 51597058

Frequently Asked Questions

What is the IUPAC name of (4-prop-2-enoxyphenyl)-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone?
The IUPAC name of (4-prop-2-enoxyphenyl)-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone (CID 110234085) is (4-prop-2-enoxyphenyl)-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-prop-2-enoxyphenyl)-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for (4-prop-2-enoxyphenyl)-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone is C=CCOc1ccc(C(=O)N2CCCC(c3[nH]nc4nccnc34)C2)cc1.
What is the InChIKey of (4-prop-2-enoxyphenyl)-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone?
The InChIKey is KOSMLDQYYNDAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-2-12-27-16-7-5-14(6-8-16)20(26)25-11-3-4-15(13-25)17-18-19(24-23-17)22-10-9-21-18/h2,5-10,15H,1,3-4,11-13H2,(H,22,23,24).
What are the key properties of (4-prop-2-enoxyphenyl)-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone?
(4-prop-2-enoxyphenyl)-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone has a molecular weight of 363.42 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-prop-2-enoxyphenyl)-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 110234085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).