(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone

C17H19N3O — CID 166214851

IUPAC(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone
SMILESCC1(C)C2CN(C(=O)c3cc(-c4ccccc4)n[nH]3)CC21
InChIInChI=1S/C17H19N3O/c1-17(2)12-9-20(10-13(12)17)16(21)15-8-14(18-19-15)11-6-4-3-5-7-11/h3-8,12-13H,9-10H2,1-2H3,(H,18,19)
InChIKeyJAHBJYOAFYRRLV-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.80
Rot. Bonds2

About (6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone

(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone (PubChem CID 166214851) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is (6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone
PubChem CID166214851
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone
SMILESCC1(C)C2CN(C(=O)c3cc(-c4ccccc4)n[nH]3)CC21
InChIInChI=1S/C17H19N3O/c1-17(2)12-9-20(10-13(12)17)16(21)15-8-14(18-19-15)11-6-4-3-5-7-11/h3-8,12-13H,9-10H2,1-2H3,(H,18,19)
InChIKeyJAHBJYOAFYRRLV-UHFFFAOYSA-N
XLogP2.80
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone with MolForge

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Related Compounds

[(3R)-3-methylpiperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 27258020
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
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1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 63031096
(3S,4S)-1-(3-phenyl-1H-pyrazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120949192
(3aS,6aR)-2-(3-phenyl-1H-pyrazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682869
(3-phenyl-1H-pyrazol-5-yl)-piperazin-1-ylmethanone;hydrochloride
CID 119403052
(3-phenyl-1H-pyrazol-5-yl)-(3-pyridin-2-yloxyazetidin-1-yl)methanone
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[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 72862196
[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
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(3-ethoxypiperidin-1-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 47911164
[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 95590134
methyl 2-[1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]sulfanylacetate
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Frequently Asked Questions

What is the IUPAC name of (6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone?
The IUPAC name of (6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone (CID 166214851) is (6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone.
What is the SMILES notation for (6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone?
The canonical SMILES for (6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone is CC1(C)C2CN(C(=O)c3cc(-c4ccccc4)n[nH]3)CC21.
What is the InChIKey of (6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone?
The InChIKey is JAHBJYOAFYRRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-17(2)12-9-20(10-13(12)17)16(21)15-8-14(18-19-15)11-6-4-3-5-7-11/h3-8,12-13H,9-10H2,1-2H3,(H,18,19).
What are the key properties of (6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone?
(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone has a molecular weight of 281.36 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 166214851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).