1-[(2S)-2-[1-(2-chloro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one

C25H21ClN4O2 — CID 135337415

IUPAC1-[(2S)-2-[1-(2-chloro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3ccccc3)cc2Cl)c2cnccn12
InChIInChI=1S/C25H21ClN4O2/c1-2-23(31)29-13-6-9-21(29)25-28-24(22-16-27-12-14-30(22)25)19-11-10-18(15-20(19)26)32-17-7-4-3-5-8-17/h2-5,7-8,10-12,14-16,21H,1,6,9,13H2/t21-/m0/s1
InChIKeyFDVCLKSZGDCNHZ-NRFANRHFSA-N
MW444.92 g/mol
LogP5.69
Rot. Bonds5

About 1-[(2S)-2-[1-(2-chloro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(2S)-2-[1-(2-chloro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 135337415) has the molecular formula C25H21ClN4O2 and a molecular weight of 444.92 g/mol. Its IUPAC name is 1-[(2S)-2-[1-(2-chloro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[1-(2-chloro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID135337415
Molecular FormulaC25H21ClN4O2
Molecular Weight444.92 g/mol
Exact Mass444.14
IUPAC Name1-[(2S)-2-[1-(2-chloro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3ccccc3)cc2Cl)c2cnccn12
InChIInChI=1S/C25H21ClN4O2/c1-2-23(31)29-13-6-9-21(29)25-28-24(22-16-27-12-14-30(22)25)19-11-10-18(15-20(19)26)32-17-7-4-3-5-8-17/h2-5,7-8,10-12,14-16,21H,1,6,9,13H2/t21-/m0/s1
InChIKeyFDVCLKSZGDCNHZ-NRFANRHFSA-N
XLogP5.69
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.92
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(2S)-2-[1-(2-chloro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S)-2-[1-(2-chloro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 135337415) is 1-[(2S)-2-[1-(2-chloro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S)-2-[1-(2-chloro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S)-2-[1-(2-chloro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3ccccc3)cc2Cl)c2cnccn12.
What is the InChIKey of 1-[(2S)-2-[1-(2-chloro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is FDVCLKSZGDCNHZ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H21ClN4O2/c1-2-23(31)29-13-6-9-21(29)25-28-24(22-16-27-12-14-30(22)25)19-11-10-18(15-20(19)26)32-17-7-4-3-5-8-17/h2-5,7-8,10-12,14-16,21H,1,6,9,13H2/t21-/m0/s1.
What are the key properties of 1-[(2S)-2-[1-(2-chloro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(2S)-2-[1-(2-chloro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 444.92 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[1-(2-chloro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135337415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).