1-[(3R)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one

C14H16N4O — CID 161058598

IUPAC1-[(3R)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](Cc2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C14H16N4O/c1-2-13(19)18-6-4-10(9-18)7-11-8-16-14-12(17-11)3-5-15-14/h2-3,5,8,10H,1,4,6-7,9H2,(H,15,16)/t10-/m1/s1
InChIKeyVIMAZBGMXOHYIY-SNVBAGLBSA-N
MW256.31 g/mol
LogP1.53
Rot. Bonds3

About 1-[(3R)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 161058598) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 1-[(3R)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID161058598
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name1-[(3R)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](Cc2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C14H16N4O/c1-2-13(19)18-6-4-10(9-18)7-11-8-16-14-12(17-11)3-5-15-14/h2-3,5,8,10H,1,4,6-7,9H2,(H,15,16)/t10-/m1/s1
InChIKeyVIMAZBGMXOHYIY-SNVBAGLBSA-N
XLogP1.53
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 95827833
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CID 118133330
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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 161058598) is 1-[(3R)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](Cc2cnc3[nH]ccc3n2)C1.
What is the InChIKey of 1-[(3R)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is VIMAZBGMXOHYIY-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H16N4O/c1-2-13(19)18-6-4-10(9-18)7-11-8-16-14-12(17-11)3-5-15-14/h2-3,5,8,10H,1,4,6-7,9H2,(H,15,16)/t10-/m1/s1.
What are the key properties of 1-[(3R)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 256.31 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 161058598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).