4-[4-[(1R)-3-(1-oxo-2H-pyrrolo[1,2-a]pyrazin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile

C23H23N5O — CID 126602458

IUPAC4-[4-[(1R)-3-(1-oxo-2H-pyrrolo[1,2-a]pyrazin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN([C@H]3C=C(c4cn5cccc5c(=O)[nH]4)CC3)CC2)cc1
InChIInChI=1S/C23H23N5O/c24-15-17-3-6-19(7-4-17)26-10-12-27(13-11-26)20-8-5-18(14-20)21-16-28-9-1-2-22(28)23(29)25-21/h1-4,6-7,9,14,16,20H,5,8,10-13H2,(H,25,29)/t20-/m1/s1
InChIKeyRCVPUWWTYXQZFF-HXUWFJFHSA-N
MW385.47 g/mol
LogP2.87
Rot. Bonds3

About 4-[4-[(1R)-3-(1-oxo-2H-pyrrolo[1,2-a]pyrazin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile

4-[4-[(1R)-3-(1-oxo-2H-pyrrolo[1,2-a]pyrazin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile (PubChem CID 126602458) has the molecular formula C23H23N5O and a molecular weight of 385.47 g/mol. Its IUPAC name is 4-[4-[(1R)-3-(1-oxo-2H-pyrrolo[1,2-a]pyrazin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(1R)-3-(1-oxo-2H-pyrrolo[1,2-a]pyrazin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile
PubChem CID126602458
Molecular FormulaC23H23N5O
Molecular Weight385.47 g/mol
Exact Mass385.19
IUPAC Name4-[4-[(1R)-3-(1-oxo-2H-pyrrolo[1,2-a]pyrazin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN([C@H]3C=C(c4cn5cccc5c(=O)[nH]4)CC3)CC2)cc1
InChIInChI=1S/C23H23N5O/c24-15-17-3-6-19(7-4-17)26-10-12-27(13-11-26)20-8-5-18(14-20)21-16-28-9-1-2-22(28)23(29)25-21/h1-4,6-7,9,14,16,20H,5,8,10-13H2,(H,25,29)/t20-/m1/s1
InChIKeyRCVPUWWTYXQZFF-HXUWFJFHSA-N
XLogP2.87
TPSA67.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R)-3-(1-oxo-2H-pyrrolo[1,2-a]pyrazin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[(1R)-3-(1-oxo-2H-pyrrolo[1,2-a]pyrazin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile (CID 126602458) is 4-[4-[(1R)-3-(1-oxo-2H-pyrrolo[1,2-a]pyrazin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[(1R)-3-(1-oxo-2H-pyrrolo[1,2-a]pyrazin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[(1R)-3-(1-oxo-2H-pyrrolo[1,2-a]pyrazin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN([C@H]3C=C(c4cn5cccc5c(=O)[nH]4)CC3)CC2)cc1.
What is the InChIKey of 4-[4-[(1R)-3-(1-oxo-2H-pyrrolo[1,2-a]pyrazin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile?
The InChIKey is RCVPUWWTYXQZFF-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23N5O/c24-15-17-3-6-19(7-4-17)26-10-12-27(13-11-26)20-8-5-18(14-20)21-16-28-9-1-2-22(28)23(29)25-21/h1-4,6-7,9,14,16,20H,5,8,10-13H2,(H,25,29)/t20-/m1/s1.
What are the key properties of 4-[4-[(1R)-3-(1-oxo-2H-pyrrolo[1,2-a]pyrazin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile?
4-[4-[(1R)-3-(1-oxo-2H-pyrrolo[1,2-a]pyrazin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile has a molecular weight of 385.47 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R)-3-(1-oxo-2H-pyrrolo[1,2-a]pyrazin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 126602458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).