[(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone

C17H20N4O — CID 67982851

IUPAC[(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
SMILESCc1ccc(-n2cccn2)c(C(=O)N2CC[C@H]3CN[C@H]3C2)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/t13-,15-/m0/s1
InChIKeyYVOWQPMPMKDNFT-ZFWWWQNUSA-N
MW296.37 g/mol
LogP1.61
Rot. Bonds2

About [(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone

[(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone (PubChem CID 67982851) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is [(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
PubChem CID67982851
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name[(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
SMILESCc1ccc(-n2cccn2)c(C(=O)N2CC[C@H]3CN[C@H]3C2)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/t13-,15-/m0/s1
InChIKeyYVOWQPMPMKDNFT-ZFWWWQNUSA-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

3,8-diazabicyclo[4.2.0]octan-3-yl-(5-methyl-2-pyrazol-1-ylphenyl)methanone
CID 67983150
[(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrochloride
CID 67982219
3,8-diazabicyclo[4.2.0]octan-8-yl-(5-methyl-2-pyrazol-1-ylphenyl)methanone
CID 67983474
[(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
[(6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone;hydrochloride
CID 67983069
3,8-diazabicyclo[4.2.0]octan-3-yl-(3-methyl-1,2-oxazol-4-yl)methanone
CID 68602310
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone
CID 110022944
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-hydroxy-5-methylphenyl)methanone
CID 102680439
[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121417327
4-methyl-2-pyrazol-1-ylbenzamide
CID 63810394
[7-(6,7-dichloroquinoxalin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
CID 71553999
[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 43603913

Frequently Asked Questions

What is the IUPAC name of [(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone?
The IUPAC name of [(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone (CID 67982851) is [(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone.
What is the SMILES notation for [(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone?
The canonical SMILES for [(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone is Cc1ccc(-n2cccn2)c(C(=O)N2CC[C@H]3CN[C@H]3C2)c1.
What is the InChIKey of [(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone?
The InChIKey is YVOWQPMPMKDNFT-ZFWWWQNUSA-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/t13-,15-/m0/s1.
What are the key properties of [(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone?
[(1R,6S)-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 [(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone is sourced from PubChem (CID 67982851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).