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

C12H18ClF3N4O2S — CID 120719437

IUPAC9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCl.O=S(=O)(c1cnn(CC(F)(F)F)c1)N1C2CCNCC1CC2
InChIInChI=1S/C12H17F3N4O2S.ClH/c13-12(14,15)8-18-7-11(6-17-18)22(20,21)19-9-1-2-10(19)5-16-4-3-9;/h6-7,9-10,16H,1-5,8H2;1H
InChIKeyVKOIDXWYNNCJTF-UHFFFAOYSA-N
MW374.82 g/mol
LogP1.38
Rot. Bonds3

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

9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (PubChem CID 120719437) has the molecular formula C12H18ClF3N4O2S and a molecular weight of 374.82 g/mol. Its IUPAC name is 9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.

Molecular Properties

Compound Name9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
PubChem CID120719437
Molecular FormulaC12H18ClF3N4O2S
Molecular Weight374.82 g/mol
Exact Mass374.08
IUPAC Name9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCl.O=S(=O)(c1cnn(CC(F)(F)F)c1)N1C2CCNCC1CC2
InChIInChI=1S/C12H17F3N4O2S.ClH/c13-12(14,15)8-18-7-11(6-17-18)22(20,21)19-9-1-2-10(19)5-16-4-3-9;/h6-7,9-10,16H,1-5,8H2;1H
InChIKeyVKOIDXWYNNCJTF-UHFFFAOYSA-N
XLogP1.38
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The IUPAC name of 9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (CID 120719437) is 9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.
What is the SMILES notation for 9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The canonical SMILES for 9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is Cl.O=S(=O)(c1cnn(CC(F)(F)F)c1)N1C2CCNCC1CC2.
What is the InChIKey of 9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The InChIKey is VKOIDXWYNNCJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O2S.ClH/c13-12(14,15)8-18-7-11(6-17-18)22(20,21)19-9-1-2-10(19)5-16-4-3-9;/h6-7,9-10,16H,1-5,8H2;1H.
What are the key properties of 9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride has a molecular weight of 374.82 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is sourced from PubChem (CID 120719437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).