3-[1-(3-bromobenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile

C16H13BrN4O2 — CID 90636527

IUPAC3-[1-(3-bromobenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
SMILESN#Cc1nccnc1OC1CCN(C(=O)c2cccc(Br)c2)C1
InChIInChI=1S/C16H13BrN4O2/c17-12-3-1-2-11(8-12)16(22)21-7-4-13(10-21)23-15-14(9-18)19-5-6-20-15/h1-3,5-6,8,13H,4,7,10H2
InChIKeyXKANKUPCEAMPRB-UHFFFAOYSA-N
MW373.21 g/mol
LogP2.40
Rot. Bonds3

About 3-[1-(3-bromobenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile

3-[1-(3-bromobenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile (PubChem CID 90636527) has the molecular formula C16H13BrN4O2 and a molecular weight of 373.21 g/mol. Its IUPAC name is 3-[1-(3-bromobenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[1-(3-bromobenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
PubChem CID90636527
Molecular FormulaC16H13BrN4O2
Molecular Weight373.21 g/mol
Exact Mass372.02
IUPAC Name3-[1-(3-bromobenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
SMILESN#Cc1nccnc1OC1CCN(C(=O)c2cccc(Br)c2)C1
InChIInChI=1S/C16H13BrN4O2/c17-12-3-1-2-11(8-12)16(22)21-7-4-13(10-21)23-15-14(9-18)19-5-6-20-15/h1-3,5-6,8,13H,4,7,10H2
InChIKeyXKANKUPCEAMPRB-UHFFFAOYSA-N
XLogP2.40
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636546
3-[(3S)-1-(3-cyanobenzoyl)piperidin-3-yl]oxypyrazine-2-carbonitrile
CID 100650587
3-[1-[3-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636445
3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636515
3-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 91626761
3-[1-(2-ethoxypyridine-3-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 91626812
3-[1-(1,3-benzothiazole-6-carbonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile
CID 91627966
3-[1-(1H-indole-2-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 91626740
3-[(3R)-1-(2-methylpyridine-3-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 100755756
3-(1-propanoylpyrrolidin-3-yl)oxypyrazine-2-carbonitrile
CID 90636478
3-[1-(4-oxo-4-phenylbutanoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636451
3-[1-(isoquinoline-1-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 91626816

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-bromobenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The IUPAC name of 3-[1-(3-bromobenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile (CID 90636527) is 3-[1-(3-bromobenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile.
What is the SMILES notation for 3-[1-(3-bromobenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The canonical SMILES for 3-[1-(3-bromobenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile is N#Cc1nccnc1OC1CCN(C(=O)c2cccc(Br)c2)C1.
What is the InChIKey of 3-[1-(3-bromobenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The InChIKey is XKANKUPCEAMPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN4O2/c17-12-3-1-2-11(8-12)16(22)21-7-4-13(10-21)23-15-14(9-18)19-5-6-20-15/h1-3,5-6,8,13H,4,7,10H2.
What are the key properties of 3-[1-(3-bromobenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
3-[1-(3-bromobenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile has a molecular weight of 373.21 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-bromobenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile is sourced from PubChem (CID 90636527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).