2-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

C13H21ClN4O2S — CID 79920179

IUPAC2-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESO=S(=O)(c1cnn(CCCl)c1)N1CCN2CCCCC2C1
InChIInChI=1S/C13H21ClN4O2S/c14-4-6-17-11-13(9-15-17)21(19,20)18-8-7-16-5-2-1-3-12(16)10-18/h9,11-12H,1-8,10H2
InChIKeyQWGNECDIRCDARK-UHFFFAOYSA-N
MW332.86 g/mol
LogP0.98
Rot. Bonds4

About 2-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

2-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (PubChem CID 79920179) has the molecular formula C13H21ClN4O2S and a molecular weight of 332.86 g/mol. Its IUPAC name is 2-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.

Molecular Properties

Compound Name2-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
PubChem CID79920179
Molecular FormulaC13H21ClN4O2S
Molecular Weight332.86 g/mol
Exact Mass332.11
IUPAC Name2-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESO=S(=O)(c1cnn(CCCl)c1)N1CCN2CCCCC2C1
InChIInChI=1S/C13H21ClN4O2S/c14-4-6-17-11-13(9-15-17)21(19,20)18-8-7-16-5-2-1-3-12(16)10-18/h9,11-12H,1-8,10H2
InChIKeyQWGNECDIRCDARK-UHFFFAOYSA-N
XLogP0.98
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.86
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)pyrazol-1-yl]-N-methylethanamine
CID 79936069
3-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 79165195
1-(2-chloroethyl)-4-(3-ethylpyrrolidin-1-yl)sulfonylpyrazole
CID 113419392
1-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-4-propan-2-ylpiperidine
CID 103504216
5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-N-methylpyrimidin-2-amine
CID 79920449
2-(benzenesulfonyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 6465871
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-sulfonyl chloride
CID 115649520
2-[5-(chloromethyl)thiophen-3-yl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79937168
2-[2-bromo-5-(chloromethyl)thiophen-3-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79920402
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)benzonitrile
CID 112727897
[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-1H-pyrrol-2-yl]methanamine
CID 79925096
2-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 61073342

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The IUPAC name of 2-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (CID 79920179) is 2-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.
What is the SMILES notation for 2-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The canonical SMILES for 2-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is O=S(=O)(c1cnn(CCCl)c1)N1CCN2CCCCC2C1.
What is the InChIKey of 2-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The InChIKey is QWGNECDIRCDARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4O2S/c14-4-6-17-11-13(9-15-17)21(19,20)18-8-7-16-5-2-1-3-12(16)10-18/h9,11-12H,1-8,10H2.
What are the key properties of 2-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
2-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine has a molecular weight of 332.86 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is sourced from PubChem (CID 79920179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).