[(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methanone

C12H15F3N4O — CID 138011926

IUPAC[(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methanone
SMILESCn1ncc(C(F)(F)F)c1C(=O)N1C[C@@H]2CC[C@]2(N)C1
InChIInChI=1S/C12H15F3N4O/c1-18-9(8(4-17-18)12(13,14)15)10(20)19-5-7-2-3-11(7,16)6-19/h4,7H,2-3,5-6,16H2,1H3/t7-,11-/m0/s1
InChIKeyMDYCMRHYHJHVDJ-CPCISQLKSA-N
MW288.27 g/mol
LogP1.00
Rot. Bonds1

About [(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methanone

[(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methanone (PubChem CID 138011926) has the molecular formula C12H15F3N4O and a molecular weight of 288.27 g/mol. Its IUPAC name is [(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methanone
PubChem CID138011926
Molecular FormulaC12H15F3N4O
Molecular Weight288.27 g/mol
Exact Mass288.12
IUPAC Name[(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methanone
SMILESCn1ncc(C(F)(F)F)c1C(=O)N1C[C@@H]2CC[C@]2(N)C1
InChIInChI=1S/C12H15F3N4O/c1-18-9(8(4-17-18)12(13,14)15)10(20)19-5-7-2-3-11(7,16)6-19/h4,7H,2-3,5-6,16H2,1H3/t7-,11-/m0/s1
InChIKeyMDYCMRHYHJHVDJ-CPCISQLKSA-N
XLogP1.00
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methanone?
The IUPAC name of [(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methanone (CID 138011926) is [(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methanone.
What is the SMILES notation for [(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methanone?
The canonical SMILES for [(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methanone is Cn1ncc(C(F)(F)F)c1C(=O)N1C[C@@H]2CC[C@]2(N)C1.
What is the InChIKey of [(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methanone?
The InChIKey is MDYCMRHYHJHVDJ-CPCISQLKSA-N. The full InChI is InChI=1S/C12H15F3N4O/c1-18-9(8(4-17-18)12(13,14)15)10(20)19-5-7-2-3-11(7,16)6-19/h4,7H,2-3,5-6,16H2,1H3/t7-,11-/m0/s1.
What are the key properties of [(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methanone?
[(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methanone has a molecular weight of 288.27 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methanone is sourced from PubChem (CID 138011926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).