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

C17H20N4O — CID 67983474

IUPAC3,8-diazabicyclo[4.2.0]octan-8-yl-(5-methyl-2-pyrazol-1-ylphenyl)methanone
SMILESCc1ccc(-n2cccn2)c(C(=O)N2CC3CCNCC32)c1
InChIInChI=1S/C17H20N4O/c1-12-3-4-15(21-8-2-6-19-21)14(9-12)17(22)20-11-13-5-7-18-10-16(13)20/h2-4,6,8-9,13,16,18H,5,7,10-11H2,1H3
InChIKeyQRSULLWEGNAKNQ-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.61
Rot. Bonds2

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

3,8-diazabicyclo[4.2.0]octan-8-yl-(5-methyl-2-pyrazol-1-ylphenyl)methanone (PubChem CID 67983474) 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-8-yl-(5-methyl-2-pyrazol-1-ylphenyl)methanone.

Molecular Properties

Compound Name3,8-diazabicyclo[4.2.0]octan-8-yl-(5-methyl-2-pyrazol-1-ylphenyl)methanone
PubChem CID67983474
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name3,8-diazabicyclo[4.2.0]octan-8-yl-(5-methyl-2-pyrazol-1-ylphenyl)methanone
SMILESCc1ccc(-n2cccn2)c(C(=O)N2CC3CCNCC32)c1
InChIInChI=1S/C17H20N4O/c1-12-3-4-15(21-8-2-6-19-21)14(9-12)17(22)20-11-13-5-7-18-10-16(13)20/h2-4,6,8-9,13,16,18H,5,7,10-11H2,1H3
InChIKeyQRSULLWEGNAKNQ-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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Related Compounds

[(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
CID 67982851
3,8-diazabicyclo[4.2.0]octan-3-yl-(5-methyl-2-pyrazol-1-ylphenyl)methanone
CID 67983150
[(1R,6S)-8-(6-chloro-1,3-benzothiazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
CID 57405646
[2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
CID 123566182
[3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-(3-fluoro-2-pyrazol-1-ylphenyl)methanone
CID 75952592
[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
CID 118127611
4-methyl-2-pyrazol-1-ylbenzamide
CID 63810394
7,10-dimethyl-2,3,4,4a,5,10a-hexahydro-1H-benzo[b][1,7]naphthyridine
CID 115007316
[(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrochloride
CID 67982219
[2-[(5-fluoro-2-pyridinyl)oxymethyl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
CID 144913712
1-(2,4-dimethylphenyl)pyrazole
CID 13066329
(1R,6S)-3,8-diazabicyclo[4.2.0]octane-8-carboxylic acid
CID 68697896

Frequently Asked Questions

What is the IUPAC name of 3,8-diazabicyclo[4.2.0]octan-8-yl-(5-methyl-2-pyrazol-1-ylphenyl)methanone?
The IUPAC name of 3,8-diazabicyclo[4.2.0]octan-8-yl-(5-methyl-2-pyrazol-1-ylphenyl)methanone (CID 67983474) is 3,8-diazabicyclo[4.2.0]octan-8-yl-(5-methyl-2-pyrazol-1-ylphenyl)methanone.
What is the SMILES notation for 3,8-diazabicyclo[4.2.0]octan-8-yl-(5-methyl-2-pyrazol-1-ylphenyl)methanone?
The canonical SMILES for 3,8-diazabicyclo[4.2.0]octan-8-yl-(5-methyl-2-pyrazol-1-ylphenyl)methanone is Cc1ccc(-n2cccn2)c(C(=O)N2CC3CCNCC32)c1.
What is the InChIKey of 3,8-diazabicyclo[4.2.0]octan-8-yl-(5-methyl-2-pyrazol-1-ylphenyl)methanone?
The InChIKey is QRSULLWEGNAKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O/c1-12-3-4-15(21-8-2-6-19-21)14(9-12)17(22)20-11-13-5-7-18-10-16(13)20/h2-4,6,8-9,13,16,18H,5,7,10-11H2,1H3.
What are the key properties of 3,8-diazabicyclo[4.2.0]octan-8-yl-(5-methyl-2-pyrazol-1-ylphenyl)methanone?
3,8-diazabicyclo[4.2.0]octan-8-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-8-yl-(5-methyl-2-pyrazol-1-ylphenyl)methanone is sourced from PubChem (CID 67983474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).