1-[(3R)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one

C17H18N6O2 — CID 163302021

IUPAC1-[(3R)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](Oc2nc(-c3cnn(C)c3)cn3nccc23)C1
InChIInChI=1S/C17H18N6O2/c1-3-16(24)22-7-5-13(10-22)25-17-15-4-6-18-23(15)11-14(20-17)12-8-19-21(2)9-12/h3-4,6,8-9,11,13H,1,5,7,10H2,2H3/t13-/m1/s1
InChIKeyPURFNXYSZMLLDZ-CYBMUJFWSA-N
MW338.37 g/mol
LogP1.30
Rot. Bonds4

About 1-[(3R)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 163302021) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 1-[(3R)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
PubChem CID163302021
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name1-[(3R)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](Oc2nc(-c3cnn(C)c3)cn3nccc23)C1
InChIInChI=1S/C17H18N6O2/c1-3-16(24)22-7-5-13(10-22)25-17-15-4-6-18-23(15)11-14(20-17)12-8-19-21(2)9-12/h3-4,6,8-9,11,13H,1,5,7,10H2,2H3/t13-/m1/s1
InChIKeyPURFNXYSZMLLDZ-CYBMUJFWSA-N
XLogP1.30
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.30
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-[(3R)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (CID 163302021) is 1-[(3R)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](Oc2nc(-c3cnn(C)c3)cn3nccc23)C1.
What is the InChIKey of 1-[(3R)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is PURFNXYSZMLLDZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H18N6O2/c1-3-16(24)22-7-5-13(10-22)25-17-15-4-6-18-23(15)11-14(20-17)12-8-19-21(2)9-12/h3-4,6,8-9,11,13H,1,5,7,10H2,2H3/t13-/m1/s1.
What are the key properties of 1-[(3R)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 338.37 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 163302021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).