[(1R,5S)-6-(4-phenyl-1,2,4-triazol-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone

C20H22N6O — CID 168678793

IUPAC[(1R,5S)-6-(4-phenyl-1,2,4-triazol-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
SMILESCC(C)c1cc(C(=O)N2C[C@@H]3C(c4nncn4-c4ccccc4)[C@@H]3C2)n[nH]1
InChIInChI=1S/C20H22N6O/c1-12(2)16-8-17(23-22-16)20(27)25-9-14-15(10-25)18(14)19-24-21-11-26(19)13-6-4-3-5-7-13/h3-8,11-12,14-15,18H,9-10H2,1-2H3,(H,22,23)/t14-,15+,18?
InChIKeySRCLZOWSBJWRHE-MVVMVCHASA-N
MW362.44 g/mol
LogP2.60
Rot. Bonds4

About [(1R,5S)-6-(4-phenyl-1,2,4-triazol-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone

[(1R,5S)-6-(4-phenyl-1,2,4-triazol-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone (PubChem CID 168678793) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is [(1R,5S)-6-(4-phenyl-1,2,4-triazol-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(1R,5S)-6-(4-phenyl-1,2,4-triazol-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
PubChem CID168678793
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name[(1R,5S)-6-(4-phenyl-1,2,4-triazol-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
SMILESCC(C)c1cc(C(=O)N2C[C@@H]3C(c4nncn4-c4ccccc4)[C@@H]3C2)n[nH]1
InChIInChI=1S/C20H22N6O/c1-12(2)16-8-17(23-22-16)20(27)25-9-14-15(10-25)18(14)19-24-21-11-26(19)13-6-4-3-5-7-13/h3-8,11-12,14-15,18H,9-10H2,1-2H3,(H,22,23)/t14-,15+,18?
InChIKeySRCLZOWSBJWRHE-MVVMVCHASA-N
XLogP2.60
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R,5S)-6-(4-phenyl-1,2,4-triazol-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-6-(4-phenyl-1,2,4-triazol-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [(1R,5S)-6-(4-phenyl-1,2,4-triazol-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone (CID 168678793) is [(1R,5S)-6-(4-phenyl-1,2,4-triazol-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [(1R,5S)-6-(4-phenyl-1,2,4-triazol-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [(1R,5S)-6-(4-phenyl-1,2,4-triazol-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone is CC(C)c1cc(C(=O)N2C[C@@H]3C(c4nncn4-c4ccccc4)[C@@H]3C2)n[nH]1.
What is the InChIKey of [(1R,5S)-6-(4-phenyl-1,2,4-triazol-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The InChIKey is SRCLZOWSBJWRHE-MVVMVCHASA-N. The full InChI is InChI=1S/C20H22N6O/c1-12(2)16-8-17(23-22-16)20(27)25-9-14-15(10-25)18(14)19-24-21-11-26(19)13-6-4-3-5-7-13/h3-8,11-12,14-15,18H,9-10H2,1-2H3,(H,22,23)/t14-,15+,18?.
What are the key properties of [(1R,5S)-6-(4-phenyl-1,2,4-triazol-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
[(1R,5S)-6-(4-phenyl-1,2,4-triazol-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone has a molecular weight of 362.44 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-6-(4-phenyl-1,2,4-triazol-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 168678793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).