3,8-diazabicyclo[4.2.0]octan-3-yl-(5-methyl-2-pyrazol-1-ylphenyl)methanone

C17H20N4O — CID 67983150

IUPAC3,8-diazabicyclo[4.2.0]octan-3-yl-(5-methyl-2-pyrazol-1-ylphenyl)methanone
SMILESCc1ccc(-n2cccn2)c(C(=O)N2CCC3CNC3C2)c1
InChIInChI=1S/C17H20N4O/c1-12-3-4-16(21-7-2-6-19-21)14(9-12)17(22)20-8-5-13-10-18-15(13)11-20/h2-4,6-7,9,13,15,18H,5,8,10-11H2,1H3
InChIKeyYVOWQPMPMKDNFT-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.61
Rot. Bonds2

About 3,8-diazabicyclo[4.2.0]octan-3-yl-(5-methyl-2-pyrazol-1-ylphenyl)methanone

3,8-diazabicyclo[4.2.0]octan-3-yl-(5-methyl-2-pyrazol-1-ylphenyl)methanone (PubChem CID 67983150) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is 3,8-diazabicyclo[4.2.0]octan-3-yl-(5-methyl-2-pyrazol-1-ylphenyl)methanone.

Molecular Properties

Compound Name3,8-diazabicyclo[4.2.0]octan-3-yl-(5-methyl-2-pyrazol-1-ylphenyl)methanone
PubChem CID67983150
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name3,8-diazabicyclo[4.2.0]octan-3-yl-(5-methyl-2-pyrazol-1-ylphenyl)methanone
SMILESCc1ccc(-n2cccn2)c(C(=O)N2CCC3CNC3C2)c1
InChIInChI=1S/C17H20N4O/c1-12-3-4-16(21-7-2-6-19-21)14(9-12)17(22)20-8-5-13-10-18-15(13)11-20/h2-4,6-7,9,13,15,18H,5,8,10-11H2,1H3
InChIKeyYVOWQPMPMKDNFT-UHFFFAOYSA-N
XLogP1.61
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,8-diazabicyclo[4.2.0]octan-3-yl-(5-methyl-2-pyrazol-1-ylphenyl)methanone?
The IUPAC name of 3,8-diazabicyclo[4.2.0]octan-3-yl-(5-methyl-2-pyrazol-1-ylphenyl)methanone (CID 67983150) is 3,8-diazabicyclo[4.2.0]octan-3-yl-(5-methyl-2-pyrazol-1-ylphenyl)methanone.
What is the SMILES notation for 3,8-diazabicyclo[4.2.0]octan-3-yl-(5-methyl-2-pyrazol-1-ylphenyl)methanone?
The canonical SMILES for 3,8-diazabicyclo[4.2.0]octan-3-yl-(5-methyl-2-pyrazol-1-ylphenyl)methanone is Cc1ccc(-n2cccn2)c(C(=O)N2CCC3CNC3C2)c1.
What is the InChIKey of 3,8-diazabicyclo[4.2.0]octan-3-yl-(5-methyl-2-pyrazol-1-ylphenyl)methanone?
The InChIKey is YVOWQPMPMKDNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O/c1-12-3-4-16(21-7-2-6-19-21)14(9-12)17(22)20-8-5-13-10-18-15(13)11-20/h2-4,6-7,9,13,15,18H,5,8,10-11H2,1H3.
What are the key properties of 3,8-diazabicyclo[4.2.0]octan-3-yl-(5-methyl-2-pyrazol-1-ylphenyl)methanone?
3,8-diazabicyclo[4.2.0]octan-3-yl-(5-methyl-2-pyrazol-1-ylphenyl)methanone has a molecular weight of 296.37 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-diazabicyclo[4.2.0]octan-3-yl-(5-methyl-2-pyrazol-1-ylphenyl)methanone is sourced from PubChem (CID 67983150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).