3-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane

C16H19FN4O2S — CID 119989448

IUPAC3-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESO=S(=O)(c1cnn(-c2ccccc2F)c1)N1CCC2CCC(C1)N2
InChIInChI=1S/C16H19FN4O2S/c17-15-3-1-2-4-16(15)21-11-14(9-18-21)24(22,23)20-8-7-12-5-6-13(10-20)19-12/h1-4,9,11-13,19H,5-8,10H2
InChIKeyKOHBVWKCMGMKGQ-UHFFFAOYSA-N
MW350.42 g/mol
LogP1.53
Rot. Bonds3

About 3-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane

3-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 119989448) has the molecular formula C16H19FN4O2S and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID119989448
Molecular FormulaC16H19FN4O2S
Molecular Weight350.42 g/mol
Exact Mass350.12
IUPAC Name3-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESO=S(=O)(c1cnn(-c2ccccc2F)c1)N1CCC2CCC(C1)N2
InChIInChI=1S/C16H19FN4O2S/c17-15-3-1-2-4-16(15)21-11-14(9-18-21)24(22,23)20-8-7-12-5-6-13(10-20)19-12/h1-4,9,11-13,19H,5-8,10H2
InChIKeyKOHBVWKCMGMKGQ-UHFFFAOYSA-N
XLogP1.53
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonyl-5-azaspiro[2.5]octane
CID 139006867
(1S,4S)-5-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonyl-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide
CID 166240752
3-[3-fluoro-4-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120711750
3-naphthalen-2-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989319
(3R)-1-(1-phenylpyrazol-4-yl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962892
3-(1H-pyrrol-3-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314182
1-(2-fluorophenyl)-N-methyl-N-pyrrolidin-3-ylpyrazole-4-sulfonamide
CID 119978930
3-(4-fluoro-3-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711818
(3R)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]sulfonyl-3-methylpiperazine
CID 124619163
1-(2-fluorophenyl)-N-(pyrrolidin-2-ylmethyl)pyrazole-4-sulfonamide
CID 119974341
3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711765
3-(2,4-difluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 115314201

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane (CID 119989448) is 3-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane is O=S(=O)(c1cnn(-c2ccccc2F)c1)N1CCC2CCC(C1)N2.
What is the InChIKey of 3-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is KOHBVWKCMGMKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O2S/c17-15-3-1-2-4-16(15)21-11-14(9-18-21)24(22,23)20-8-7-12-5-6-13(10-20)19-12/h1-4,9,11-13,19H,5-8,10H2.
What are the key properties of 3-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
3-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 350.42 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 119989448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).