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

C21H23N5O3 — CID 163302337

IUPAC1-[4-[6-(2-methoxy-4-pyridinyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(Oc2nc(-c3ccnc(OC)c3)cn3nccc23)CC1
InChIInChI=1S/C21H23N5O3/c1-3-20(27)25-11-4-5-16(8-12-25)29-21-18-7-10-23-26(18)14-17(24-21)15-6-9-22-19(13-15)28-2/h3,6-7,9-10,13-14,16H,1,4-5,8,11-12H2,2H3
InChIKeyYMECHRNTYWIIID-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.75
Rot. Bonds5

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

1-[4-[6-(2-methoxy-4-pyridinyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-en-1-one (PubChem CID 163302337) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 1-[4-[6-(2-methoxy-4-pyridinyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-(2-methoxy-4-pyridinyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-en-1-one
PubChem CID163302337
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name1-[4-[6-(2-methoxy-4-pyridinyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(Oc2nc(-c3ccnc(OC)c3)cn3nccc23)CC1
InChIInChI=1S/C21H23N5O3/c1-3-20(27)25-11-4-5-16(8-12-25)29-21-18-7-10-23-26(18)14-17(24-21)15-6-9-22-19(13-15)28-2/h3,6-7,9-10,13-14,16H,1,4-5,8,11-12H2,2H3
InChIKeyYMECHRNTYWIIID-UHFFFAOYSA-N
XLogP2.75
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.75
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-[4-[6-(2-methoxy-4-pyridinyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-(2-methoxy-4-pyridinyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-en-1-one (CID 163302337) is 1-[4-[6-(2-methoxy-4-pyridinyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-(2-methoxy-4-pyridinyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-(2-methoxy-4-pyridinyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(Oc2nc(-c3ccnc(OC)c3)cn3nccc23)CC1.
What is the InChIKey of 1-[4-[6-(2-methoxy-4-pyridinyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-en-1-one?
The InChIKey is YMECHRNTYWIIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-3-20(27)25-11-4-5-16(8-12-25)29-21-18-7-10-23-26(18)14-17(24-21)15-6-9-22-19(13-15)28-2/h3,6-7,9-10,13-14,16H,1,4-5,8,11-12H2,2H3.
What are the key properties of 1-[4-[6-(2-methoxy-4-pyridinyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-en-1-one?
1-[4-[6-(2-methoxy-4-pyridinyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-en-1-one has a molecular weight of 393.45 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(2-methoxy-4-pyridinyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 163302337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).