(3-pyrazol-1-yl-8-azabicyclo[3.2.1]octan-8-yl)-(2,4,5-trifluoro-3-methoxyphenyl)methanone

C18H18F3N3O2 — CID 134161884

IUPAC(3-pyrazol-1-yl-8-azabicyclo[3.2.1]octan-8-yl)-(2,4,5-trifluoro-3-methoxyphenyl)methanone
SMILESCOc1c(F)c(F)cc(C(=O)N2C3CCC2CC(n2cccn2)C3)c1F
InChIInChI=1S/C18H18F3N3O2/c1-26-17-15(20)13(9-14(19)16(17)21)18(25)24-10-3-4-11(24)8-12(7-10)23-6-2-5-22-23/h2,5-6,9-12H,3-4,7-8H2,1H3
InChIKeyZLFXOOCSAZBRKH-UHFFFAOYSA-N
MW365.36 g/mol
LogP3.32
Rot. Bonds3

About (3-pyrazol-1-yl-8-azabicyclo[3.2.1]octan-8-yl)-(2,4,5-trifluoro-3-methoxyphenyl)methanone

(3-pyrazol-1-yl-8-azabicyclo[3.2.1]octan-8-yl)-(2,4,5-trifluoro-3-methoxyphenyl)methanone (PubChem CID 134161884) has the molecular formula C18H18F3N3O2 and a molecular weight of 365.36 g/mol. Its IUPAC name is (3-pyrazol-1-yl-8-azabicyclo[3.2.1]octan-8-yl)-(2,4,5-trifluoro-3-methoxyphenyl)methanone.

Molecular Properties

Compound Name(3-pyrazol-1-yl-8-azabicyclo[3.2.1]octan-8-yl)-(2,4,5-trifluoro-3-methoxyphenyl)methanone
PubChem CID134161884
Molecular FormulaC18H18F3N3O2
Molecular Weight365.36 g/mol
Exact Mass365.14
IUPAC Name(3-pyrazol-1-yl-8-azabicyclo[3.2.1]octan-8-yl)-(2,4,5-trifluoro-3-methoxyphenyl)methanone
SMILESCOc1c(F)c(F)cc(C(=O)N2C3CCC2CC(n2cccn2)C3)c1F
InChIInChI=1S/C18H18F3N3O2/c1-26-17-15(20)13(9-14(19)16(17)21)18(25)24-10-3-4-11(24)8-12(7-10)23-6-2-5-22-23/h2,5-6,9-12H,3-4,7-8H2,1H3
InChIKeyZLFXOOCSAZBRKH-UHFFFAOYSA-N
XLogP3.32
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-pyrazol-1-yl-8-azabicyclo[3.2.1]octan-8-yl)-(2,4,5-trifluoro-3-methoxyphenyl)methanone?
The IUPAC name of (3-pyrazol-1-yl-8-azabicyclo[3.2.1]octan-8-yl)-(2,4,5-trifluoro-3-methoxyphenyl)methanone (CID 134161884) is (3-pyrazol-1-yl-8-azabicyclo[3.2.1]octan-8-yl)-(2,4,5-trifluoro-3-methoxyphenyl)methanone.
What is the SMILES notation for (3-pyrazol-1-yl-8-azabicyclo[3.2.1]octan-8-yl)-(2,4,5-trifluoro-3-methoxyphenyl)methanone?
The canonical SMILES for (3-pyrazol-1-yl-8-azabicyclo[3.2.1]octan-8-yl)-(2,4,5-trifluoro-3-methoxyphenyl)methanone is COc1c(F)c(F)cc(C(=O)N2C3CCC2CC(n2cccn2)C3)c1F.
What is the InChIKey of (3-pyrazol-1-yl-8-azabicyclo[3.2.1]octan-8-yl)-(2,4,5-trifluoro-3-methoxyphenyl)methanone?
The InChIKey is ZLFXOOCSAZBRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O2/c1-26-17-15(20)13(9-14(19)16(17)21)18(25)24-10-3-4-11(24)8-12(7-10)23-6-2-5-22-23/h2,5-6,9-12H,3-4,7-8H2,1H3.
What are the key properties of (3-pyrazol-1-yl-8-azabicyclo[3.2.1]octan-8-yl)-(2,4,5-trifluoro-3-methoxyphenyl)methanone?
(3-pyrazol-1-yl-8-azabicyclo[3.2.1]octan-8-yl)-(2,4,5-trifluoro-3-methoxyphenyl)methanone has a molecular weight of 365.36 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pyrazol-1-yl-8-azabicyclo[3.2.1]octan-8-yl)-(2,4,5-trifluoro-3-methoxyphenyl)methanone is sourced from PubChem (CID 134161884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).