1-[(1R,3R,5S)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-6-azabicyclo[3.2.1]octan-6-yl]prop-2-en-1-one

C20H22N6O2 — CID 163302144

IUPAC1-[(1R,3R,5S)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-6-azabicyclo[3.2.1]octan-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H]2C[C@@H](Oc3nc(-c4cnn(C)c4)cn4nccc34)C[C@@H]1C2
InChIInChI=1S/C20H22N6O2/c1-3-19(27)25-10-13-6-15(25)8-16(7-13)28-20-18-4-5-21-26(18)12-17(23-20)14-9-22-24(2)11-14/h3-5,9,11-13,15-16H,1,6-8,10H2,2H3/t13-,15+,16-/m1/s1
InChIKeySERKKWPCLAUPDA-VNQPRFMTSA-N
MW378.44 g/mol
LogP2.07
Rot. Bonds4

About 1-[(1R,3R,5S)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-6-azabicyclo[3.2.1]octan-6-yl]prop-2-en-1-one

1-[(1R,3R,5S)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-6-azabicyclo[3.2.1]octan-6-yl]prop-2-en-1-one (PubChem CID 163302144) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 1-[(1R,3R,5S)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-6-azabicyclo[3.2.1]octan-6-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(1R,3R,5S)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-6-azabicyclo[3.2.1]octan-6-yl]prop-2-en-1-one
PubChem CID163302144
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name1-[(1R,3R,5S)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-6-azabicyclo[3.2.1]octan-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H]2C[C@@H](Oc3nc(-c4cnn(C)c4)cn4nccc34)C[C@@H]1C2
InChIInChI=1S/C20H22N6O2/c1-3-19(27)25-10-13-6-15(25)8-16(7-13)28-20-18-4-5-21-26(18)12-17(23-20)14-9-22-24(2)11-14/h3-5,9,11-13,15-16H,1,6-8,10H2,2H3/t13-,15+,16-/m1/s1
InChIKeySERKKWPCLAUPDA-VNQPRFMTSA-N
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(1R,3R,5S)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-6-azabicyclo[3.2.1]octan-6-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3R,5S)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-6-azabicyclo[3.2.1]octan-6-yl]prop-2-en-1-one?
The IUPAC name of 1-[(1R,3R,5S)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-6-azabicyclo[3.2.1]octan-6-yl]prop-2-en-1-one (CID 163302144) is 1-[(1R,3R,5S)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-6-azabicyclo[3.2.1]octan-6-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(1R,3R,5S)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-6-azabicyclo[3.2.1]octan-6-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(1R,3R,5S)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-6-azabicyclo[3.2.1]octan-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]1C2.
What is the InChIKey of 1-[(1R,3R,5S)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-6-azabicyclo[3.2.1]octan-6-yl]prop-2-en-1-one?
The InChIKey is SERKKWPCLAUPDA-VNQPRFMTSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-3-19(27)25-10-13-6-15(25)8-16(7-13)28-20-18-4-5-21-26(18)12-17(23-20)14-9-22-24(2)11-14/h3-5,9,11-13,15-16H,1,6-8,10H2,2H3/t13-,15+,16-/m1/s1.
What are the key properties of 1-[(1R,3R,5S)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-6-azabicyclo[3.2.1]octan-6-yl]prop-2-en-1-one?
1-[(1R,3R,5S)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-6-azabicyclo[3.2.1]octan-6-yl]prop-2-en-1-one has a molecular weight of 378.44 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R,5S)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-6-azabicyclo[3.2.1]octan-6-yl]prop-2-en-1-one is sourced from PubChem (CID 163302144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).