[1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(1-ethylpyrazol-4-yl)-1H-pyrazol-4-yl]methanone

C15H17F2N5O — CID 139021964

IUPAC[1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(1-ethylpyrazol-4-yl)-1H-pyrazol-4-yl]methanone
SMILESCCn1cc(-c2[nH]ncc2C(=O)N2CC3CC3(C(F)F)C2)cn1
InChIInChI=1S/C15H17F2N5O/c1-2-22-6-9(4-19-22)12-11(5-18-20-12)13(23)21-7-10-3-15(10,8-21)14(16)17/h4-6,10,14H,2-3,7-8H2,1H3,(H,18,20)
InChIKeyXPMPQBLROBUTDF-UHFFFAOYSA-N
MW321.33 g/mol
LogP2.02
Rot. Bonds4

About [1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(1-ethylpyrazol-4-yl)-1H-pyrazol-4-yl]methanone

[1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(1-ethylpyrazol-4-yl)-1H-pyrazol-4-yl]methanone (PubChem CID 139021964) has the molecular formula C15H17F2N5O and a molecular weight of 321.33 g/mol. Its IUPAC name is [1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(1-ethylpyrazol-4-yl)-1H-pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(1-ethylpyrazol-4-yl)-1H-pyrazol-4-yl]methanone
PubChem CID139021964
Molecular FormulaC15H17F2N5O
Molecular Weight321.33 g/mol
Exact Mass321.14
IUPAC Name[1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(1-ethylpyrazol-4-yl)-1H-pyrazol-4-yl]methanone
SMILESCCn1cc(-c2[nH]ncc2C(=O)N2CC3CC3(C(F)F)C2)cn1
InChIInChI=1S/C15H17F2N5O/c1-2-22-6-9(4-19-22)12-11(5-18-20-12)13(23)21-7-10-3-15(10,8-21)14(16)17/h4-6,10,14H,2-3,7-8H2,1H3,(H,18,20)
InChIKeyXPMPQBLROBUTDF-UHFFFAOYSA-N
XLogP2.02
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(1-ethylpyrazol-4-yl)-1H-pyrazol-4-yl]methanone?
The IUPAC name of [1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(1-ethylpyrazol-4-yl)-1H-pyrazol-4-yl]methanone (CID 139021964) is [1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(1-ethylpyrazol-4-yl)-1H-pyrazol-4-yl]methanone.
What is the SMILES notation for [1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(1-ethylpyrazol-4-yl)-1H-pyrazol-4-yl]methanone?
The canonical SMILES for [1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(1-ethylpyrazol-4-yl)-1H-pyrazol-4-yl]methanone is CCn1cc(-c2[nH]ncc2C(=O)N2CC3CC3(C(F)F)C2)cn1.
What is the InChIKey of [1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(1-ethylpyrazol-4-yl)-1H-pyrazol-4-yl]methanone?
The InChIKey is XPMPQBLROBUTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N5O/c1-2-22-6-9(4-19-22)12-11(5-18-20-12)13(23)21-7-10-3-15(10,8-21)14(16)17/h4-6,10,14H,2-3,7-8H2,1H3,(H,18,20).
What are the key properties of [1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(1-ethylpyrazol-4-yl)-1H-pyrazol-4-yl]methanone?
[1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(1-ethylpyrazol-4-yl)-1H-pyrazol-4-yl]methanone has a molecular weight of 321.33 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(1-ethylpyrazol-4-yl)-1H-pyrazol-4-yl]methanone is sourced from PubChem (CID 139021964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).