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

C19H20N6O2 — CID 169221612

IUPAC1-[(1S,3R,5S)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-6-azabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H]2C[C@@H](Oc3nc(-c4cnn(C)c4)cn4nccc34)C[C@@H]21
InChIInChI=1S/C19H20N6O2/c1-3-18(26)24-10-12-6-14(7-17(12)24)27-19-16-4-5-20-25(16)11-15(22-19)13-8-21-23(2)9-13/h3-5,8-9,11-12,14,17H,1,6-7,10H2,2H3/t12-,14+,17-/m0/s1
InChIKeyBQXFCTQEJLPKBH-QEORTHHSSA-N
MW364.41 g/mol
LogP1.68
Rot. Bonds4

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

1-[(1S,3R,5S)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-6-azabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one (PubChem CID 169221612) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is 1-[(1S,3R,5S)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-6-azabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(1S,3R,5S)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-6-azabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one
PubChem CID169221612
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC Name1-[(1S,3R,5S)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-6-azabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H]2C[C@@H](Oc3nc(-c4cnn(C)c4)cn4nccc34)C[C@@H]21
InChIInChI=1S/C19H20N6O2/c1-3-18(26)24-10-12-6-14(7-17(12)24)27-19-16-4-5-20-25(16)11-15(22-19)13-8-21-23(2)9-13/h3-5,8-9,11-12,14,17H,1,6-7,10H2,2H3/t12-,14+,17-/m0/s1
InChIKeyBQXFCTQEJLPKBH-QEORTHHSSA-N
XLogP1.68
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 51.68
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,3R,5S)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-6-azabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one?
The IUPAC name of 1-[(1S,3R,5S)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-6-azabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one (CID 169221612) is 1-[(1S,3R,5S)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-6-azabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(1S,3R,5S)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-6-azabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(1S,3R,5S)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-6-azabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H]2C[C@@H](Oc3nc(-c4cnn(C)c4)cn4nccc34)C[C@@H]21.
What is the InChIKey of 1-[(1S,3R,5S)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-6-azabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one?
The InChIKey is BQXFCTQEJLPKBH-QEORTHHSSA-N. The full InChI is InChI=1S/C19H20N6O2/c1-3-18(26)24-10-12-6-14(7-17(12)24)27-19-16-4-5-20-25(16)11-15(22-19)13-8-21-23(2)9-13/h3-5,8-9,11-12,14,17H,1,6-7,10H2,2H3/t12-,14+,17-/m0/s1.
What are the key properties of 1-[(1S,3R,5S)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-6-azabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one?
1-[(1S,3R,5S)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-6-azabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one has a molecular weight of 364.41 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R,5S)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-6-azabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one is sourced from PubChem (CID 169221612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).