2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone

C19H22FN3O3S — CID 90590986

IUPAC2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone
SMILESCS(=O)(=O)C1CC2CCC(C1)N2C(=O)Cn1cc(-c2ccc(F)cc2)cn1
InChIInChI=1S/C19H22FN3O3S/c1-27(25,26)18-8-16-6-7-17(9-18)23(16)19(24)12-22-11-14(10-21-22)13-2-4-15(20)5-3-13/h2-5,10-11,16-18H,6-9,12H2,1H3
InChIKeyKVMKJPWSBJDPRS-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.26
Rot. Bonds4

About 2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone

2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone (PubChem CID 90590986) has the molecular formula C19H22FN3O3S and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone
PubChem CID90590986
Molecular FormulaC19H22FN3O3S
Molecular Weight391.47 g/mol
Exact Mass391.14
IUPAC Name2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone
SMILESCS(=O)(=O)C1CC2CCC(C1)N2C(=O)Cn1cc(-c2ccc(F)cc2)cn1
InChIInChI=1S/C19H22FN3O3S/c1-27(25,26)18-8-16-6-7-17(9-18)23(16)19(24)12-22-11-14(10-21-22)13-2-4-15(20)5-3-13/h2-5,10-11,16-18H,6-9,12H2,1H3
InChIKeyKVMKJPWSBJDPRS-UHFFFAOYSA-N
XLogP2.26
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
The IUPAC name of 2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone (CID 90590986) is 2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone.
What is the SMILES notation for 2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
The canonical SMILES for 2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone is CS(=O)(=O)C1CC2CCC(C1)N2C(=O)Cn1cc(-c2ccc(F)cc2)cn1.
What is the InChIKey of 2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
The InChIKey is KVMKJPWSBJDPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3S/c1-27(25,26)18-8-16-6-7-17(9-18)23(16)19(24)12-22-11-14(10-21-22)13-2-4-15(20)5-3-13/h2-5,10-11,16-18H,6-9,12H2,1H3.
What are the key properties of 2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone has a molecular weight of 391.47 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone is sourced from PubChem (CID 90590986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).