3-(2,4-difluorophenyl)-1-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one;(3-methylthiophen-2-yl)-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone;3-phenyl-1-(1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one

C61H54F2N6O3S2 — CID 173108446

IUPAC3-(2,4-difluorophenyl)-1-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one;(3-methylthiophen-2-yl)-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone;3-phenyl-1-(1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one
SMILESCc1ccsc1C(=O)N1CCn2cccc2C1c1ccccc1.O=C(C=Cc1ccc(F)cc1F)N1CCn2cccc2C1c1ccccc1.O=C(C=Cc1ccccc1)N1CCn2cccc2C1c1cccs1
InChIInChI=1S/C22H18F2N2O.C20H18N2OS.C19H18N2OS/c23-18-10-8-16(19(24)15-18)9-11-21(27)26-14-13-25-12-4-7-20(25)22(26)17-5-2-1-3-6-17;23-19(11-10-16-6-2-1-3-7-16)22-14-13-21-12-4-8-17(21)20(22)18-9-5-15-24-18;1-14-9-13-23-18(14)19(22)21-12-11-20-10-5-8-16(20)17(21)15-6-3-2-4-7-15/h1-12,15,22H,13-14H2;1-12,15,20H,13-14H2;2-10,13,17H,11-12H2,1H3
InChIKeyYZAAGHVYZDJAQK-UHFFFAOYSA-N
MW1021.27 g/mol
LogP12.71
Rot. Bonds8

About 3-(2,4-difluorophenyl)-1-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one;(3-methylthiophen-2-yl)-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone;3-phenyl-1-(1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one

3-(2,4-difluorophenyl)-1-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one;(3-methylthiophen-2-yl)-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone;3-phenyl-1-(1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one (PubChem CID 173108446) has the molecular formula C61H54F2N6O3S2 and a molecular weight of 1021.27 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one;(3-methylthiophen-2-yl)-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone;3-phenyl-1-(1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-1-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one;(3-methylthiophen-2-yl)-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone;3-phenyl-1-(1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one
PubChem CID173108446
Molecular FormulaC61H54F2N6O3S2
Molecular Weight1021.27 g/mol
Exact Mass1020.37
IUPAC Name3-(2,4-difluorophenyl)-1-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one;(3-methylthiophen-2-yl)-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone;3-phenyl-1-(1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one
SMILESCc1ccsc1C(=O)N1CCn2cccc2C1c1ccccc1.O=C(C=Cc1ccc(F)cc1F)N1CCn2cccc2C1c1ccccc1.O=C(C=Cc1ccccc1)N1CCn2cccc2C1c1cccs1
InChIInChI=1S/C22H18F2N2O.C20H18N2OS.C19H18N2OS/c23-18-10-8-16(19(24)15-18)9-11-21(27)26-14-13-25-12-4-7-20(25)22(26)17-5-2-1-3-6-17;23-19(11-10-16-6-2-1-3-7-16)22-14-13-21-12-4-8-17(21)20(22)18-9-5-15-24-18;1-14-9-13-23-18(14)19(22)21-12-11-20-10-5-8-16(20)17(21)15-6-3-2-4-7-15/h1-12,15,22H,13-14H2;1-12,15,20H,13-14H2;2-10,13,17H,11-12H2,1H3
InChIKeyYZAAGHVYZDJAQK-UHFFFAOYSA-N
XLogP12.71
TPSA75.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001021.27
LogP ≤ 512.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(2,4-difluorophenyl)-1-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one;(3-methylthiophen-2-yl)-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone;3-phenyl-1-(1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-1-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one;(3-methylthiophen-2-yl)-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone;3-phenyl-1-(1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one?
The IUPAC name of 3-(2,4-difluorophenyl)-1-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one;(3-methylthiophen-2-yl)-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone;3-phenyl-1-(1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one (CID 173108446) is 3-(2,4-difluorophenyl)-1-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one;(3-methylthiophen-2-yl)-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone;3-phenyl-1-(1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(2,4-difluorophenyl)-1-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one;(3-methylthiophen-2-yl)-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone;3-phenyl-1-(1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one?
The canonical SMILES for 3-(2,4-difluorophenyl)-1-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one;(3-methylthiophen-2-yl)-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone;3-phenyl-1-(1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one is Cc1ccsc1C(=O)N1CCn2cccc2C1c1ccccc1.O=C(C=Cc1ccc(F)cc1F)N1CCn2cccc2C1c1ccccc1.O=C(C=Cc1ccccc1)N1CCn2cccc2C1c1cccs1.
What is the InChIKey of 3-(2,4-difluorophenyl)-1-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one;(3-methylthiophen-2-yl)-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone;3-phenyl-1-(1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one?
The InChIKey is YZAAGHVYZDJAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2O.C20H18N2OS.C19H18N2OS/c23-18-10-8-16(19(24)15-18)9-11-21(27)26-14-13-25-12-4-7-20(25)22(26)17-5-2-1-3-6-17;23-19(11-10-16-6-2-1-3-7-16)22-14-13-21-12-4-8-17(21)20(22)18-9-5-15-24-18;1-14-9-13-23-18(14)19(22)21-12-11-20-10-5-8-16(20)17(21)15-6-3-2-4-7-15/h1-12,15,22H,13-14H2;1-12,15,20H,13-14H2;2-10,13,17H,11-12H2,1H3.
What are the key properties of 3-(2,4-difluorophenyl)-1-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one;(3-methylthiophen-2-yl)-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone;3-phenyl-1-(1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one?
3-(2,4-difluorophenyl)-1-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one;(3-methylthiophen-2-yl)-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone;3-phenyl-1-(1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one has a molecular weight of 1021.27 g/mol, XLogP of 12.71, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-1-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one;(3-methylthiophen-2-yl)-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone;3-phenyl-1-(1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one is sourced from PubChem (CID 173108446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).