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

C14H20ClN5O — CID 136739516

IUPAC3-chloro-N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridine-4-carboximidamide
SMILESCC1CN2CCCC2CN1c1nccc(/C(N)=N/O)c1Cl
InChIInChI=1S/C14H20ClN5O/c1-9-7-19-6-2-3-10(19)8-20(9)14-12(15)11(4-5-17-14)13(16)18-21/h4-5,9-10,21H,2-3,6-8H2,1H3,(H2,16,18)
InChIKeyALBWOWRBQCQSEK-UHFFFAOYSA-N
MW309.80 g/mol
LogP1.50
Rot. Bonds2

About 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

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 (PubChem CID 136739516) has the molecular formula C14H20ClN5O and a molecular weight of 309.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-chloro-N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridine-4-carboximidamide
PubChem CID136739516
Molecular FormulaC14H20ClN5O
Molecular Weight309.80 g/mol
Exact Mass309.14
IUPAC Name3-chloro-N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridine-4-carboximidamide
SMILESCC1CN2CCCC2CN1c1nccc(/C(N)=N/O)c1Cl
InChIInChI=1S/C14H20ClN5O/c1-9-7-19-6-2-3-10(19)8-20(9)14-12(15)11(4-5-17-14)13(16)18-21/h4-5,9-10,21H,2-3,6-8H2,1H3,(H2,16,18)
InChIKeyALBWOWRBQCQSEK-UHFFFAOYSA-N
XLogP1.50
TPSA77.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carboximidamide
CID 136906851
3-chloro-N'-hydroxy-2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-4-carboximidamide
CID 137006825
3-chloro-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-N'-hydroxypyridine-4-carboximidamide
CID 136739447
2-(2-azabicyclo[2.2.1]heptan-2-yl)-3-chloro-N'-hydroxypyridine-4-carboximidamide
CID 137006828
N'-hydroxy-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyrimidine-4-carboximidamide
CID 136906849
3-chloro-2-(4-cyclopropylpiperazin-1-yl)-N'-hydroxypyridine-4-carboximidamide
CID 136739363
4-bromo-N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide
CID 114904112
3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridazine-4-carboxylic acid
CID 80517230
2-(3-chloropyrazin-2-yl)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79925406
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
2-[3-(chloromethyl)-2-pyridinyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79935024

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CN2CCCC2CN1c1nccc(/C(N)=N/O)c1Cl.
What is the InChIKey of 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?
The InChIKey is ALBWOWRBQCQSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN5O/c1-9-7-19-6-2-3-10(19)8-20(9)14-12(15)11(4-5-17-14)13(16)18-21/h4-5,9-10,21H,2-3,6-8H2,1H3,(H2,16,18).
What are the key properties of 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?
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 has a molecular weight of 309.80 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136739516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).