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

C23H25Cl2FN4O2 — CID 46229802

IUPAC4-[[3-(4-butylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCCCCN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1
InChIInChI=1S/C23H25Cl2FN4O2/c1-2-3-6-28-7-9-29(10-8-28)23(32)17-12-15(4-5-19(17)26)11-16-14-27-22(31)20-13-18(24)21(25)30(16)20/h4-5,12-14H,2-3,6-11H2,1H3,(H,27,31)
InChIKeyWXPYTMJOYLOZQS-UHFFFAOYSA-N
MW479.38 g/mol
LogP4.22
Rot. Bonds6

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

4-[[3-(4-butylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 46229802) has the molecular formula C23H25Cl2FN4O2 and a molecular weight of 479.38 g/mol. Its IUPAC name is 4-[[3-(4-butylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name4-[[3-(4-butylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID46229802
Molecular FormulaC23H25Cl2FN4O2
Molecular Weight479.38 g/mol
Exact Mass478.13
IUPAC Name4-[[3-(4-butylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCCCCN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1
InChIInChI=1S/C23H25Cl2FN4O2/c1-2-3-6-28-7-9-29(10-8-28)23(32)17-12-15(4-5-19(17)26)11-16-14-27-22(31)20-13-18(24)21(25)30(16)20/h4-5,12-14H,2-3,6-11H2,1H3,(H,27,31)
InChIKeyWXPYTMJOYLOZQS-UHFFFAOYSA-N
XLogP4.22
TPSA60.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.38
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-butylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of 4-[[3-(4-butylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 46229802) is 4-[[3-(4-butylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for 4-[[3-(4-butylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for 4-[[3-(4-butylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one is CCCCN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1.
What is the InChIKey of 4-[[3-(4-butylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is WXPYTMJOYLOZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2FN4O2/c1-2-3-6-28-7-9-29(10-8-28)23(32)17-12-15(4-5-19(17)26)11-16-14-27-22(31)20-13-18(24)21(25)30(16)20/h4-5,12-14H,2-3,6-11H2,1H3,(H,27,31).
What are the key properties of 4-[[3-(4-butylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one?
4-[[3-(4-butylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 479.38 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-butylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 46229802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).