3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridazine-4-carboxylic acid

C13H18N4O2 — CID 80517230

IUPAC3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridazine-4-carboxylic acid
SMILESCC1CN2CCCC2CN1c1nnccc1C(=O)O
InChIInChI=1S/C13H18N4O2/c1-9-7-16-6-2-3-10(16)8-17(9)12-11(13(18)19)4-5-14-15-12/h4-5,9-10H,2-3,6-8H2,1H3,(H,18,19)
InChIKeyNGHPKEGZRMUHJY-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.85
Rot. Bonds2

About 3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridazine-4-carboxylic acid

3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridazine-4-carboxylic acid (PubChem CID 80517230) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridazine-4-carboxylic acid
PubChem CID80517230
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridazine-4-carboxylic acid
SMILESCC1CN2CCCC2CN1c1nnccc1C(=O)O
InChIInChI=1S/C13H18N4O2/c1-9-7-16-6-2-3-10(16)8-17(9)12-11(13(18)19)4-5-14-15-12/h4-5,9-10H,2-3,6-8H2,1H3,(H,18,19)
InChIKeyNGHPKEGZRMUHJY-UHFFFAOYSA-N
XLogP0.85
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridine-3-carboxylic acid
CID 79920483
3-chloro-N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridine-4-carboximidamide
CID 136739516
4,6-dimethyl-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridine-3-carboxylic acid
CID 79929549
N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridine-3-carboximidamide
CID 79937813
5-amino-6-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridine-2-carboxamide
CID 114407032
5-amino-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzamide
CID 79945394
6-methyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridine-3-carbothioamide
CID 79921499
4-methyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyrimidine-5-carboxylic acid
CID 83180576
3-bromo-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzoic acid
CID 82800382
2-(2,6-difluorophenyl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79931182
2-(3-chloropyrazin-2-yl)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79925406
2-bromo-6-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid
CID 114888336

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridazine-4-carboxylic acid?
The IUPAC name of 3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridazine-4-carboxylic acid (CID 80517230) is 3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridazine-4-carboxylic acid.
What is the SMILES notation for 3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridazine-4-carboxylic acid?
The canonical SMILES for 3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridazine-4-carboxylic acid is CC1CN2CCCC2CN1c1nnccc1C(=O)O.
What is the InChIKey of 3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridazine-4-carboxylic acid?
The InChIKey is NGHPKEGZRMUHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-9-7-16-6-2-3-10(16)8-17(9)12-11(13(18)19)4-5-14-15-12/h4-5,9-10H,2-3,6-8H2,1H3,(H,18,19).
What are the key properties of 3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridazine-4-carboxylic acid?
3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridazine-4-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridazine-4-carboxylic acid is sourced from PubChem (CID 80517230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).