1-[(1-ethylpyrazol-3-yl)amino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one

C12H18N4O — CID 114251805

IUPAC1-[(1-ethylpyrazol-3-yl)amino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESCCn1ccc(NC2CC(=O)N3CCCC23)n1
InChIInChI=1S/C12H18N4O/c1-2-15-7-5-11(14-15)13-9-8-12(17)16-6-3-4-10(9)16/h5,7,9-10H,2-4,6,8H2,1H3,(H,13,14)
InChIKeyBFUBTOCMTSUOOV-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.08
Rot. Bonds3

About 1-[(1-ethylpyrazol-3-yl)amino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one

1-[(1-ethylpyrazol-3-yl)amino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 114251805) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-[(1-ethylpyrazol-3-yl)amino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name1-[(1-ethylpyrazol-3-yl)amino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID114251805
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name1-[(1-ethylpyrazol-3-yl)amino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESCCn1ccc(NC2CC(=O)N3CCCC23)n1
InChIInChI=1S/C12H18N4O/c1-2-15-7-5-11(14-15)13-9-8-12(17)16-6-3-4-10(9)16/h5,7,9-10H,2-4,6,8H2,1H3,(H,13,14)
InChIKeyBFUBTOCMTSUOOV-UHFFFAOYSA-N
XLogP1.08
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrazol-3-yl)amino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of 1-[(1-ethylpyrazol-3-yl)amino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 114251805) is 1-[(1-ethylpyrazol-3-yl)amino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for 1-[(1-ethylpyrazol-3-yl)amino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for 1-[(1-ethylpyrazol-3-yl)amino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one is CCn1ccc(NC2CC(=O)N3CCCC23)n1.
What is the InChIKey of 1-[(1-ethylpyrazol-3-yl)amino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is BFUBTOCMTSUOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-2-15-7-5-11(14-15)13-9-8-12(17)16-6-3-4-10(9)16/h5,7,9-10H,2-4,6,8H2,1H3,(H,13,14).
What are the key properties of 1-[(1-ethylpyrazol-3-yl)amino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
1-[(1-ethylpyrazol-3-yl)amino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 234.30 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrazol-3-yl)amino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 114251805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).