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

C19H22N6O2 — CID 163301923

IUPAC1-[(4R)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](Oc2nc(-c3cnn(C)c3)cn3nccc23)CC1
InChIInChI=1S/C19H22N6O2/c1-3-18(26)24-9-4-5-15(7-10-24)27-19-17-6-8-20-25(17)13-16(22-19)14-11-21-23(2)12-14/h3,6,8,11-13,15H,1,4-5,7,9-10H2,2H3/t15-/m1/s1
InChIKeyBWAGOPAZDUZUSQ-OAHLLOKOSA-N
MW366.43 g/mol
LogP2.08
Rot. Bonds4

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

1-[(4R)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-en-1-one (PubChem CID 163301923) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is 1-[(4R)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4R)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-en-1-one
PubChem CID163301923
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name1-[(4R)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](Oc2nc(-c3cnn(C)c3)cn3nccc23)CC1
InChIInChI=1S/C19H22N6O2/c1-3-18(26)24-9-4-5-15(7-10-24)27-19-17-6-8-20-25(17)13-16(22-19)14-11-21-23(2)12-14/h3,6,8,11-13,15H,1,4-5,7,9-10H2,2H3/t15-/m1/s1
InChIKeyBWAGOPAZDUZUSQ-OAHLLOKOSA-N
XLogP2.08
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 52.08
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-[(4R)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(4R)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-en-1-one (CID 163301923) is 1-[(4R)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(4R)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(4R)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](Oc2nc(-c3cnn(C)c3)cn3nccc23)CC1.
What is the InChIKey of 1-[(4R)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-en-1-one?
The InChIKey is BWAGOPAZDUZUSQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-3-18(26)24-9-4-5-15(7-10-24)27-19-17-6-8-20-25(17)13-16(22-19)14-11-21-23(2)12-14/h3,6,8,11-13,15H,1,4-5,7,9-10H2,2H3/t15-/m1/s1.
What are the key properties of 1-[(4R)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-en-1-one?
1-[(4R)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-en-1-one has a molecular weight of 366.43 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 163301923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).