1-[(1S,5R)-6-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one

C19H20N6O2 — CID 163301524

IUPAC1-[(1S,5R)-6-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H]2C(COc3nc(-c4cnn(C)c4)cn4nccc34)[C@@H]2C1
InChIInChI=1S/C19H20N6O2/c1-3-18(26)24-8-13-14(9-24)15(13)11-27-19-17-4-5-20-25(17)10-16(22-19)12-6-21-23(2)7-12/h3-7,10,13-15H,1,8-9,11H2,2H3/t13-,14+,15?
InChIKeySUNXTOGXWFWUHT-YIONKMFJSA-N
MW364.41 g/mol
LogP1.40
Rot. Bonds5

About 1-[(1S,5R)-6-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one

1-[(1S,5R)-6-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one (PubChem CID 163301524) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is 1-[(1S,5R)-6-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(1S,5R)-6-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one
PubChem CID163301524
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC Name1-[(1S,5R)-6-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H]2C(COc3nc(-c4cnn(C)c4)cn4nccc34)[C@@H]2C1
InChIInChI=1S/C19H20N6O2/c1-3-18(26)24-8-13-14(9-24)15(13)11-27-19-17-4-5-20-25(17)10-16(22-19)12-6-21-23(2)7-12/h3-7,10,13-15H,1,8-9,11H2,2H3/t13-,14+,15?
InChIKeySUNXTOGXWFWUHT-YIONKMFJSA-N
XLogP1.40
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 51.40
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)-6-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one?
The IUPAC name of 1-[(1S,5R)-6-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one (CID 163301524) is 1-[(1S,5R)-6-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(1S,5R)-6-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(1S,5R)-6-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H]2C(COc3nc(-c4cnn(C)c4)cn4nccc34)[C@@H]2C1.
What is the InChIKey of 1-[(1S,5R)-6-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one?
The InChIKey is SUNXTOGXWFWUHT-YIONKMFJSA-N. The full InChI is InChI=1S/C19H20N6O2/c1-3-18(26)24-8-13-14(9-24)15(13)11-27-19-17-4-5-20-25(17)10-16(22-19)12-6-21-23(2)7-12/h3-7,10,13-15H,1,8-9,11H2,2H3/t13-,14+,15?.
What are the key properties of 1-[(1S,5R)-6-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one?
1-[(1S,5R)-6-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one has a molecular weight of 364.41 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-6-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one is sourced from PubChem (CID 163301524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).