(5-cyclopropyl-1H-pyrazol-3-yl)-[1-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone

C13H14F3N3O — CID 139013548

IUPAC(5-cyclopropyl-1H-pyrazol-3-yl)-[1-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone
SMILESO=C(c1cc(C2CC2)[nH]n1)N1CC2CC2(C(F)(F)F)C1
InChIInChI=1S/C13H14F3N3O/c14-13(15,16)12-4-8(12)5-19(6-12)11(20)10-3-9(17-18-10)7-1-2-7/h3,7-8H,1-2,4-6H2,(H,17,18)
InChIKeyLOBHJUQJCZDYIM-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.31
Rot. Bonds2

About (5-cyclopropyl-1H-pyrazol-3-yl)-[1-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone

(5-cyclopropyl-1H-pyrazol-3-yl)-[1-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone (PubChem CID 139013548) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is (5-cyclopropyl-1H-pyrazol-3-yl)-[1-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone.

Molecular Properties

Compound Name(5-cyclopropyl-1H-pyrazol-3-yl)-[1-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone
PubChem CID139013548
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name(5-cyclopropyl-1H-pyrazol-3-yl)-[1-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone
SMILESO=C(c1cc(C2CC2)[nH]n1)N1CC2CC2(C(F)(F)F)C1
InChIInChI=1S/C13H14F3N3O/c14-13(15,16)12-4-8(12)5-19(6-12)11(20)10-3-9(17-18-10)7-1-2-7/h3,7-8H,1-2,4-6H2,(H,17,18)
InChIKeyLOBHJUQJCZDYIM-UHFFFAOYSA-N
XLogP2.31
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-cyclopropyl-1H-pyrazol-3-yl)-[1-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
The IUPAC name of (5-cyclopropyl-1H-pyrazol-3-yl)-[1-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone (CID 139013548) is (5-cyclopropyl-1H-pyrazol-3-yl)-[1-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone.
What is the SMILES notation for (5-cyclopropyl-1H-pyrazol-3-yl)-[1-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
The canonical SMILES for (5-cyclopropyl-1H-pyrazol-3-yl)-[1-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone is O=C(c1cc(C2CC2)[nH]n1)N1CC2CC2(C(F)(F)F)C1.
What is the InChIKey of (5-cyclopropyl-1H-pyrazol-3-yl)-[1-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
The InChIKey is LOBHJUQJCZDYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c14-13(15,16)12-4-8(12)5-19(6-12)11(20)10-3-9(17-18-10)7-1-2-7/h3,7-8H,1-2,4-6H2,(H,17,18).
What are the key properties of (5-cyclopropyl-1H-pyrazol-3-yl)-[1-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
(5-cyclopropyl-1H-pyrazol-3-yl)-[1-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone has a molecular weight of 285.27 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclopropyl-1H-pyrazol-3-yl)-[1-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone is sourced from PubChem (CID 139013548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).