6,7-dichloro-4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one

C19H17Cl2FN4O2 — CID 46229754

IUPAC6,7-dichloro-4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESO=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCNCC1
InChIInChI=1S/C19H17Cl2FN4O2/c20-14-9-16-18(27)24-10-12(26(16)17(14)21)7-11-1-2-15(22)13(8-11)19(28)25-5-3-23-4-6-25/h1-2,8-10,23H,3-7H2,(H,24,27)
InChIKeyHVKGBUOWSSCKRD-UHFFFAOYSA-N
MW423.28 g/mol
LogP2.71
Rot. Bonds3

About 6,7-dichloro-4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one

6,7-dichloro-4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 46229754) has the molecular formula C19H17Cl2FN4O2 and a molecular weight of 423.28 g/mol. Its IUPAC name is 6,7-dichloro-4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name6,7-dichloro-4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID46229754
Molecular FormulaC19H17Cl2FN4O2
Molecular Weight423.28 g/mol
Exact Mass422.07
IUPAC Name6,7-dichloro-4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESO=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCNCC1
InChIInChI=1S/C19H17Cl2FN4O2/c20-14-9-16-18(27)24-10-12(26(16)17(14)21)7-11-1-2-15(22)13(8-11)19(28)25-5-3-23-4-6-25/h1-2,8-10,23H,3-7H2,(H,24,27)
InChIKeyHVKGBUOWSSCKRD-UHFFFAOYSA-N
XLogP2.71
TPSA69.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.28
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of 6,7-dichloro-4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 46229754) is 6,7-dichloro-4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for 6,7-dichloro-4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for 6,7-dichloro-4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one is O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCNCC1.
What is the InChIKey of 6,7-dichloro-4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is HVKGBUOWSSCKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2FN4O2/c20-14-9-16-18(27)24-10-12(26(16)17(14)21)7-11-1-2-15(22)13(8-11)19(28)25-5-3-23-4-6-25/h1-2,8-10,23H,3-7H2,(H,24,27).
What are the key properties of 6,7-dichloro-4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
6,7-dichloro-4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 423.28 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 46229754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).