5-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenyl]-1,2-dihydropyrazol-3-one

C16H20N4O — CID 82823553

IUPAC5-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenyl]-1,2-dihydropyrazol-3-one
SMILESO=c1cc(-c2ccc(NC3CCN4CCCC34)cc2)[nH][nH]1
InChIInChI=1S/C16H20N4O/c21-16-10-14(18-19-16)11-3-5-12(6-4-11)17-13-7-9-20-8-1-2-15(13)20/h3-6,10,13,15,17H,1-2,7-9H2,(H2,18,19,21)
InChIKeySKEJTBXDUFUESU-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.02
Rot. Bonds3

About 5-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenyl]-1,2-dihydropyrazol-3-one

5-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenyl]-1,2-dihydropyrazol-3-one (PubChem CID 82823553) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 5-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenyl]-1,2-dihydropyrazol-3-one
PubChem CID82823553
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name5-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenyl]-1,2-dihydropyrazol-3-one
SMILESO=c1cc(-c2ccc(NC3CCN4CCCC34)cc2)[nH][nH]1
InChIInChI=1S/C16H20N4O/c21-16-10-14(18-19-16)11-3-5-12(6-4-11)17-13-7-9-20-8-1-2-15(13)20/h3-6,10,13,15,17H,1-2,7-9H2,(H2,18,19,21)
InChIKeySKEJTBXDUFUESU-UHFFFAOYSA-N
XLogP2.02
TPSA63.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenyl]-1,2-dihydropyrazol-3-one (CID 82823553) is 5-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenyl]-1,2-dihydropyrazol-3-one is O=c1cc(-c2ccc(NC3CCN4CCCC34)cc2)[nH][nH]1.
What is the InChIKey of 5-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenyl]-1,2-dihydropyrazol-3-one?
The InChIKey is SKEJTBXDUFUESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c21-16-10-14(18-19-16)11-3-5-12(6-4-11)17-13-7-9-20-8-1-2-15(13)20/h3-6,10,13,15,17H,1-2,7-9H2,(H2,18,19,21).
What are the key properties of 5-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenyl]-1,2-dihydropyrazol-3-one?
5-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenyl]-1,2-dihydropyrazol-3-one has a molecular weight of 284.36 g/mol, XLogP of 2.02, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 82823553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).