[(1S,7S)-8-azabicyclo[5.2.0]nonan-8-yl]-(5-methyl-2-pentan-3-ylpyrazol-3-yl)methanone

C18H29N3O — CID 124860613

IUPAC[(1S,7S)-8-azabicyclo[5.2.0]nonan-8-yl]-(5-methyl-2-pentan-3-ylpyrazol-3-yl)methanone
SMILESCCC(CC)n1nc(C)cc1C(=O)N1C[C@@H]2CCCCC[C@@H]21
InChIInChI=1S/C18H29N3O/c1-4-15(5-2)21-17(11-13(3)19-21)18(22)20-12-14-9-7-6-8-10-16(14)20/h11,14-16H,4-10,12H2,1-3H3/t14-,16-/m0/s1
InChIKeyCUPFPULXTITWIA-HOCLYGCPSA-N
MW303.45 g/mol
LogP3.96
Rot. Bonds4

About [(1S,7S)-8-azabicyclo[5.2.0]nonan-8-yl]-(5-methyl-2-pentan-3-ylpyrazol-3-yl)methanone

[(1S,7S)-8-azabicyclo[5.2.0]nonan-8-yl]-(5-methyl-2-pentan-3-ylpyrazol-3-yl)methanone (PubChem CID 124860613) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is [(1S,7S)-8-azabicyclo[5.2.0]nonan-8-yl]-(5-methyl-2-pentan-3-ylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(1S,7S)-8-azabicyclo[5.2.0]nonan-8-yl]-(5-methyl-2-pentan-3-ylpyrazol-3-yl)methanone
PubChem CID124860613
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name[(1S,7S)-8-azabicyclo[5.2.0]nonan-8-yl]-(5-methyl-2-pentan-3-ylpyrazol-3-yl)methanone
SMILESCCC(CC)n1nc(C)cc1C(=O)N1C[C@@H]2CCCCC[C@@H]21
InChIInChI=1S/C18H29N3O/c1-4-15(5-2)21-17(11-13(3)19-21)18(22)20-12-14-9-7-6-8-10-16(14)20/h11,14-16H,4-10,12H2,1-3H3/t14-,16-/m0/s1
InChIKeyCUPFPULXTITWIA-HOCLYGCPSA-N
XLogP3.96
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5-methyl-2-pentan-3-ylpyrazol-3-yl)-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 120949713
2-[cyclopropyl-(5-methyl-2-pentan-3-ylpyrazole-3-carbonyl)amino]propanoic acid
CID 122067570
N-[1-(hydroxymethyl)cyclopentyl]-5-methyl-2-pentan-3-ylpyrazole-3-carboxamide
CID 110008789
(2-ethyl-5-methylpyrazol-3-yl)-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95292643
N-[(3R,4S)-4-methoxypyrrolidin-3-yl]-5-methyl-2-pentan-3-ylpyrazole-3-carboxamide
CID 99852434
1-(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)piperidine-2-carboxylic acid
CID 120514933
N-(2-aminoethyl)-N-cyclohexyl-2-ethyl-5-methylpyrazole-3-carboxamide
CID 66122641
(2-ethyl-5-methylpyrazol-3-yl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 66122618
9-azabicyclo[6.2.0]decan-9-yl-(5-cyclopropyl-1,2-oxazol-3-yl)methanone
CID 119042459
5-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-2-pentan-3-ylpyrazole-3-carboxamide
CID 120642005
ethyl 1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidine-2-carboxylate
CID 78991936
(2S)-N-(5-methyl-2-pentan-3-ylpyrazol-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxamide
CID 171153303

Frequently Asked Questions

What is the IUPAC name of [(1S,7S)-8-azabicyclo[5.2.0]nonan-8-yl]-(5-methyl-2-pentan-3-ylpyrazol-3-yl)methanone?
The IUPAC name of [(1S,7S)-8-azabicyclo[5.2.0]nonan-8-yl]-(5-methyl-2-pentan-3-ylpyrazol-3-yl)methanone (CID 124860613) is [(1S,7S)-8-azabicyclo[5.2.0]nonan-8-yl]-(5-methyl-2-pentan-3-ylpyrazol-3-yl)methanone.
What is the SMILES notation for [(1S,7S)-8-azabicyclo[5.2.0]nonan-8-yl]-(5-methyl-2-pentan-3-ylpyrazol-3-yl)methanone?
The canonical SMILES for [(1S,7S)-8-azabicyclo[5.2.0]nonan-8-yl]-(5-methyl-2-pentan-3-ylpyrazol-3-yl)methanone is CCC(CC)n1nc(C)cc1C(=O)N1C[C@@H]2CCCCC[C@@H]21.
What is the InChIKey of [(1S,7S)-8-azabicyclo[5.2.0]nonan-8-yl]-(5-methyl-2-pentan-3-ylpyrazol-3-yl)methanone?
The InChIKey is CUPFPULXTITWIA-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H29N3O/c1-4-15(5-2)21-17(11-13(3)19-21)18(22)20-12-14-9-7-6-8-10-16(14)20/h11,14-16H,4-10,12H2,1-3H3/t14-,16-/m0/s1.
What are the key properties of [(1S,7S)-8-azabicyclo[5.2.0]nonan-8-yl]-(5-methyl-2-pentan-3-ylpyrazol-3-yl)methanone?
[(1S,7S)-8-azabicyclo[5.2.0]nonan-8-yl]-(5-methyl-2-pentan-3-ylpyrazol-3-yl)methanone has a molecular weight of 303.45 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7S)-8-azabicyclo[5.2.0]nonan-8-yl]-(5-methyl-2-pentan-3-ylpyrazol-3-yl)methanone is sourced from PubChem (CID 124860613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).