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2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

C13H17ClN4O2 — CID 115825016

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCc1nn(C)c(Cl)c1CN1CC(=O)N2CCCC2C1=O
InChIInChI=1S/C13H17ClN4O2/c1-8-9(12(14)16(2)15-8)6-17-7-11(19)18-5-3-4-10(18)13(17)20/h10H,3-7H2,1-2H3
InChIKeyMMXPTOVYYNBEEO-UHFFFAOYSA-N
MW296.76 g/mol
LogP0.72
Rot. Bonds2

About 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 115825016) has the molecular formula C13H17ClN4O2 and a molecular weight of 296.76 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID115825016
Molecular FormulaC13H17ClN4O2
Molecular Weight296.76 g/mol
Exact Mass296.10
IUPAC Name2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCc1nn(C)c(Cl)c1CN1CC(=O)N2CCCC2C1=O
InChIInChI=1S/C13H17ClN4O2/c1-8-9(12(14)16(2)15-8)6-17-7-11(19)18-5-3-4-10(18)13(17)20/h10H,3-7H2,1-2H3
InChIKeyMMXPTOVYYNBEEO-UHFFFAOYSA-N
XLogP0.72
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (CID 115825016) is 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is Cc1nn(C)c(Cl)c1CN1CC(=O)N2CCCC2C1=O.
What is the InChIKey of 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is MMXPTOVYYNBEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O2/c1-8-9(12(14)16(2)15-8)6-17-7-11(19)18-5-3-4-10(18)13(17)20/h10H,3-7H2,1-2H3.
What are the key properties of 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 296.76 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 115825016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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