2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)pyrazol-1-yl]-N-methylethanamine

C13H23N5O2S — CID 79936069

IUPAC2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)pyrazol-1-yl]-N-methylethanamine
SMILESCNCCn1cc(S(=O)(=O)N2CCN3CCCC3C2)cn1
InChIInChI=1S/C13H23N5O2S/c1-14-4-6-17-11-13(9-15-17)21(19,20)18-8-7-16-5-2-3-12(16)10-18/h9,11-12,14H,2-8,10H2,1H3
InChIKeyQSAPZWMEMLBIJH-UHFFFAOYSA-N
MW313.43 g/mol
LogP-0.43
Rot. Bonds5

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)pyrazol-1-yl]-N-methylethanamine

2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)pyrazol-1-yl]-N-methylethanamine (PubChem CID 79936069) has the molecular formula C13H23N5O2S and a molecular weight of 313.43 g/mol. Its IUPAC name is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)pyrazol-1-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)pyrazol-1-yl]-N-methylethanamine
PubChem CID79936069
Molecular FormulaC13H23N5O2S
Molecular Weight313.43 g/mol
Exact Mass313.16
IUPAC Name2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)pyrazol-1-yl]-N-methylethanamine
SMILESCNCCn1cc(S(=O)(=O)N2CCN3CCCC3C2)cn1
InChIInChI=1S/C13H23N5O2S/c1-14-4-6-17-11-13(9-15-17)21(19,20)18-8-7-16-5-2-3-12(16)10-18/h9,11-12,14H,2-8,10H2,1H3
InChIKeyQSAPZWMEMLBIJH-UHFFFAOYSA-N
XLogP-0.43
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)pyrazol-1-yl]-N-methylethanamine?
The IUPAC name of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)pyrazol-1-yl]-N-methylethanamine (CID 79936069) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)pyrazol-1-yl]-N-methylethanamine.
What is the SMILES notation for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)pyrazol-1-yl]-N-methylethanamine?
The canonical SMILES for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)pyrazol-1-yl]-N-methylethanamine is CNCCn1cc(S(=O)(=O)N2CCN3CCCC3C2)cn1.
What is the InChIKey of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)pyrazol-1-yl]-N-methylethanamine?
The InChIKey is QSAPZWMEMLBIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2S/c1-14-4-6-17-11-13(9-15-17)21(19,20)18-8-7-16-5-2-3-12(16)10-18/h9,11-12,14H,2-8,10H2,1H3.
What are the key properties of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)pyrazol-1-yl]-N-methylethanamine?
2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)pyrazol-1-yl]-N-methylethanamine has a molecular weight of 313.43 g/mol, XLogP of -0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)pyrazol-1-yl]-N-methylethanamine is sourced from PubChem (CID 79936069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).