1-methyl-5-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]pyrazole-4-carboxylic acid

C13H18N4O3 — CID 116632275

IUPAC1-methyl-5-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]pyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CN1CCN2C(=O)CCC2C1
InChIInChI=1S/C13H18N4O3/c1-15-11(10(6-14-15)13(19)20)8-16-4-5-17-9(7-16)2-3-12(17)18/h6,9H,2-5,7-8H2,1H3,(H,19,20)
InChIKeyRUNODTUHCKHUAK-UHFFFAOYSA-N
MW278.31 g/mol
LogP-0.08
Rot. Bonds3

About 1-methyl-5-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]pyrazole-4-carboxylic acid

1-methyl-5-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]pyrazole-4-carboxylic acid (PubChem CID 116632275) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-methyl-5-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]pyrazole-4-carboxylic acid
PubChem CID116632275
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name1-methyl-5-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]pyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CN1CCN2C(=O)CCC2C1
InChIInChI=1S/C13H18N4O3/c1-15-11(10(6-14-15)13(19)20)8-16-4-5-17-9(7-16)2-3-12(17)18/h6,9H,2-5,7-8H2,1H3,(H,19,20)
InChIKeyRUNODTUHCKHUAK-UHFFFAOYSA-N
XLogP-0.08
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-methyl-5-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]pyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]pyrazole-4-carboxylic acid (CID 116632275) is 1-methyl-5-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]pyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1CN1CCN2C(=O)CCC2C1.
What is the InChIKey of 1-methyl-5-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]pyrazole-4-carboxylic acid?
The InChIKey is RUNODTUHCKHUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-15-11(10(6-14-15)13(19)20)8-16-4-5-17-9(7-16)2-3-12(17)18/h6,9H,2-5,7-8H2,1H3,(H,19,20).
What are the key properties of 1-methyl-5-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]pyrazole-4-carboxylic acid?
1-methyl-5-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]pyrazole-4-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of -0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 116632275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).