4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

C17H26N4O — CID 71916722

IUPAC4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESO=C1CN(Cc2ccn(C3CCCC3)n2)C2CCCCC2N1
InChIInChI=1S/C17H26N4O/c22-17-12-20(16-8-4-3-7-15(16)18-17)11-13-9-10-21(19-13)14-5-1-2-6-14/h9-10,14-16H,1-8,11-12H2,(H,18,22)
InChIKeyMZXXGUKKAYFMLM-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.24
Rot. Bonds3

About 4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (PubChem CID 71916722) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is 4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
PubChem CID71916722
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESO=C1CN(Cc2ccn(C3CCCC3)n2)C2CCCCC2N1
InChIInChI=1S/C17H26N4O/c22-17-12-20(16-8-4-3-7-15(16)18-17)11-13-9-10-21(19-13)14-5-1-2-6-14/h9-10,14-16H,1-8,11-12H2,(H,18,22)
InChIKeyMZXXGUKKAYFMLM-UHFFFAOYSA-N
XLogP2.24
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The IUPAC name of 4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (CID 71916722) is 4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.
What is the SMILES notation for 4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The canonical SMILES for 4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is O=C1CN(Cc2ccn(C3CCCC3)n2)C2CCCCC2N1.
What is the InChIKey of 4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The InChIKey is MZXXGUKKAYFMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O/c22-17-12-20(16-8-4-3-7-15(16)18-17)11-13-9-10-21(19-13)14-5-1-2-6-14/h9-10,14-16H,1-8,11-12H2,(H,18,22).
What are the key properties of 4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one has a molecular weight of 302.42 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is sourced from PubChem (CID 71916722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).