1-[(4R)-4-(6-phenylpyrazolo[1,5-a]pyrazin-4-yl)oxyazepan-1-yl]prop-2-en-1-one

C21H22N4O2 — CID 163301548

IUPAC1-[(4R)-4-(6-phenylpyrazolo[1,5-a]pyrazin-4-yl)oxyazepan-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](Oc2nc(-c3ccccc3)cn3nccc23)CC1
InChIInChI=1S/C21H22N4O2/c1-2-20(26)24-13-6-9-17(11-14-24)27-21-19-10-12-22-25(19)15-18(23-21)16-7-4-3-5-8-16/h2-5,7-8,10,12,15,17H,1,6,9,11,13-14H2/t17-/m1/s1
InChIKeyLBZNPPVZCMCHAN-QGZVFWFLSA-N
MW362.43 g/mol
LogP3.34
Rot. Bonds4

About 1-[(4R)-4-(6-phenylpyrazolo[1,5-a]pyrazin-4-yl)oxyazepan-1-yl]prop-2-en-1-one

1-[(4R)-4-(6-phenylpyrazolo[1,5-a]pyrazin-4-yl)oxyazepan-1-yl]prop-2-en-1-one (PubChem CID 163301548) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-[(4R)-4-(6-phenylpyrazolo[1,5-a]pyrazin-4-yl)oxyazepan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4R)-4-(6-phenylpyrazolo[1,5-a]pyrazin-4-yl)oxyazepan-1-yl]prop-2-en-1-one
PubChem CID163301548
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name1-[(4R)-4-(6-phenylpyrazolo[1,5-a]pyrazin-4-yl)oxyazepan-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](Oc2nc(-c3ccccc3)cn3nccc23)CC1
InChIInChI=1S/C21H22N4O2/c1-2-20(26)24-13-6-9-17(11-14-24)27-21-19-10-12-22-25(19)15-18(23-21)16-7-4-3-5-8-16/h2-5,7-8,10,12,15,17H,1,6,9,11,13-14H2/t17-/m1/s1
InChIKeyLBZNPPVZCMCHAN-QGZVFWFLSA-N
XLogP3.34
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(4R)-4-(6-phenylpyrazolo[1,5-a]pyrazin-4-yl)oxyazepan-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(4R)-4-(6-phenylpyrazolo[1,5-a]pyrazin-4-yl)oxyazepan-1-yl]prop-2-en-1-one (CID 163301548) is 1-[(4R)-4-(6-phenylpyrazolo[1,5-a]pyrazin-4-yl)oxyazepan-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(4R)-4-(6-phenylpyrazolo[1,5-a]pyrazin-4-yl)oxyazepan-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(4R)-4-(6-phenylpyrazolo[1,5-a]pyrazin-4-yl)oxyazepan-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](Oc2nc(-c3ccccc3)cn3nccc23)CC1.
What is the InChIKey of 1-[(4R)-4-(6-phenylpyrazolo[1,5-a]pyrazin-4-yl)oxyazepan-1-yl]prop-2-en-1-one?
The InChIKey is LBZNPPVZCMCHAN-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-2-20(26)24-13-6-9-17(11-14-24)27-21-19-10-12-22-25(19)15-18(23-21)16-7-4-3-5-8-16/h2-5,7-8,10,12,15,17H,1,6,9,11,13-14H2/t17-/m1/s1.
What are the key properties of 1-[(4R)-4-(6-phenylpyrazolo[1,5-a]pyrazin-4-yl)oxyazepan-1-yl]prop-2-en-1-one?
1-[(4R)-4-(6-phenylpyrazolo[1,5-a]pyrazin-4-yl)oxyazepan-1-yl]prop-2-en-1-one has a molecular weight of 362.43 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-(6-phenylpyrazolo[1,5-a]pyrazin-4-yl)oxyazepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 163301548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).