1-[(1S,5R,6S)-6-methyl-6-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-3-azabicyclo[3.2.0]heptan-3-yl]prop-2-en-1-one

C20H22N6O2 — CID 163301870

IUPAC1-[(1S,5R,6S)-6-methyl-6-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-3-azabicyclo[3.2.0]heptan-3-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H]2C[C@](C)(Oc3nc(-c4cnn(C)c4)cn4nccc34)[C@H]2C1
InChIInChI=1S/C20H22N6O2/c1-4-18(27)25-10-13-7-20(2,15(13)11-25)28-19-17-5-6-21-26(17)12-16(23-19)14-8-22-24(3)9-14/h4-6,8-9,12-13,15H,1,7,10-11H2,2-3H3/t13-,15+,20+/m1/s1
InChIKeyCKKJXFYSGGWSOZ-AFBRZQFHSA-N
MW378.44 g/mol
LogP1.93
Rot. Bonds4

About 1-[(1S,5R,6S)-6-methyl-6-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-3-azabicyclo[3.2.0]heptan-3-yl]prop-2-en-1-one

1-[(1S,5R,6S)-6-methyl-6-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-3-azabicyclo[3.2.0]heptan-3-yl]prop-2-en-1-one (PubChem CID 163301870) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 1-[(1S,5R,6S)-6-methyl-6-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-3-azabicyclo[3.2.0]heptan-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(1S,5R,6S)-6-methyl-6-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-3-azabicyclo[3.2.0]heptan-3-yl]prop-2-en-1-one
PubChem CID163301870
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name1-[(1S,5R,6S)-6-methyl-6-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-3-azabicyclo[3.2.0]heptan-3-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H]2C[C@](C)(Oc3nc(-c4cnn(C)c4)cn4nccc34)[C@H]2C1
InChIInChI=1S/C20H22N6O2/c1-4-18(27)25-10-13-7-20(2,15(13)11-25)28-19-17-5-6-21-26(17)12-16(23-19)14-8-22-24(3)9-14/h4-6,8-9,12-13,15H,1,7,10-11H2,2-3H3/t13-,15+,20+/m1/s1
InChIKeyCKKJXFYSGGWSOZ-AFBRZQFHSA-N
XLogP1.93
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R,6S)-6-methyl-6-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-3-azabicyclo[3.2.0]heptan-3-yl]prop-2-en-1-one?
The IUPAC name of 1-[(1S,5R,6S)-6-methyl-6-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-3-azabicyclo[3.2.0]heptan-3-yl]prop-2-en-1-one (CID 163301870) is 1-[(1S,5R,6S)-6-methyl-6-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-3-azabicyclo[3.2.0]heptan-3-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(1S,5R,6S)-6-methyl-6-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-3-azabicyclo[3.2.0]heptan-3-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(1S,5R,6S)-6-methyl-6-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-3-azabicyclo[3.2.0]heptan-3-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H]2C[C@](C)(Oc3nc(-c4cnn(C)c4)cn4nccc34)[C@H]2C1.
What is the InChIKey of 1-[(1S,5R,6S)-6-methyl-6-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-3-azabicyclo[3.2.0]heptan-3-yl]prop-2-en-1-one?
The InChIKey is CKKJXFYSGGWSOZ-AFBRZQFHSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-4-18(27)25-10-13-7-20(2,15(13)11-25)28-19-17-5-6-21-26(17)12-16(23-19)14-8-22-24(3)9-14/h4-6,8-9,12-13,15H,1,7,10-11H2,2-3H3/t13-,15+,20+/m1/s1.
What are the key properties of 1-[(1S,5R,6S)-6-methyl-6-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-3-azabicyclo[3.2.0]heptan-3-yl]prop-2-en-1-one?
1-[(1S,5R,6S)-6-methyl-6-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-3-azabicyclo[3.2.0]heptan-3-yl]prop-2-en-1-one has a molecular weight of 378.44 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R,6S)-6-methyl-6-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-3-azabicyclo[3.2.0]heptan-3-yl]prop-2-en-1-one is sourced from PubChem (CID 163301870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).