[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone

C13H17F3N4O — CID 74247753

IUPAC[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
SMILESCn1nc(C(=O)N2[C@H]3CCNC[C@@H]2CC3)cc1C(F)(F)F
InChIInChI=1S/C13H17F3N4O/c1-19-11(13(14,15)16)6-10(18-19)12(21)20-8-2-3-9(20)7-17-5-4-8/h6,8-9,17H,2-5,7H2,1H3/t8-,9+/m1/s1
InChIKeyNAALPWQPOMIDDB-BDAKNGLRSA-N
MW302.30 g/mol
LogP1.41
Rot. Bonds1

About [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone

[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone (PubChem CID 74247753) has the molecular formula C13H17F3N4O and a molecular weight of 302.30 g/mol. Its IUPAC name is [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
PubChem CID74247753
Molecular FormulaC13H17F3N4O
Molecular Weight302.30 g/mol
Exact Mass302.14
IUPAC Name[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
SMILESCn1nc(C(=O)N2[C@H]3CCNC[C@@H]2CC3)cc1C(F)(F)F
InChIInChI=1S/C13H17F3N4O/c1-19-11(13(14,15)16)6-10(18-19)12(21)20-8-2-3-9(20)7-17-5-4-8/h6,8-9,17H,2-5,7H2,1H3/t8-,9+/m1/s1
InChIKeyNAALPWQPOMIDDB-BDAKNGLRSA-N
XLogP1.41
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
The IUPAC name of [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone (CID 74247753) is [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone.
What is the SMILES notation for [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
The canonical SMILES for [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone is Cn1nc(C(=O)N2[C@H]3CCNC[C@@H]2CC3)cc1C(F)(F)F.
What is the InChIKey of [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
The InChIKey is NAALPWQPOMIDDB-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H17F3N4O/c1-19-11(13(14,15)16)6-10(18-19)12(21)20-8-2-3-9(20)7-17-5-4-8/h6,8-9,17H,2-5,7H2,1H3/t8-,9+/m1/s1.
What are the key properties of [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone has a molecular weight of 302.30 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 74247753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).