2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride

C12H18ClF3N4O2S — CID 120712775

IUPAC2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride
SMILESCl.NC1CCC2CN(S(=O)(=O)c3cnn(CC(F)(F)F)c3)CC12
InChIInChI=1S/C12H17F3N4O2S.ClH/c13-12(14,15)7-18-5-9(3-17-18)22(20,21)19-4-8-1-2-11(16)10(8)6-19;/h3,5,8,10-11H,1-2,4,6-7,16H2;1H
InChIKeyQKLZFBXYGYECLI-UHFFFAOYSA-N
MW374.82 g/mol
LogP1.23
Rot. Bonds3

About 2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride

2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride (PubChem CID 120712775) has the molecular formula C12H18ClF3N4O2S and a molecular weight of 374.82 g/mol. Its IUPAC name is 2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride.

Molecular Properties

Compound Name2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride
PubChem CID120712775
Molecular FormulaC12H18ClF3N4O2S
Molecular Weight374.82 g/mol
Exact Mass374.08
IUPAC Name2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride
SMILESCl.NC1CCC2CN(S(=O)(=O)c3cnn(CC(F)(F)F)c3)CC12
InChIInChI=1S/C12H17F3N4O2S.ClH/c13-12(14,15)7-18-5-9(3-17-18)22(20,21)19-4-8-1-2-11(16)10(8)6-19;/h3,5,8,10-11H,1-2,4,6-7,16H2;1H
InChIKeyQKLZFBXYGYECLI-UHFFFAOYSA-N
XLogP1.23
TPSA81.22 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 ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,6aS)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 120714040
[(3R,4R)-4-phenyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765975
N-[[1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 120712002
(3aR,4S,6aS)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 66590521
(6aS)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 67414284
N-(2-amino-1-cyclopropylethyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide;hydrochloride
CID 120711275
(3aS,6aR)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070740
(3aS,6aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride
CID 131043305
(3aR,5S,6S,7aS)-2-(1-propylpyrazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
CID 56899644
N-pyrrolidin-3-yl-1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide;hydrochloride
CID 120707592
N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide;hydrochloride
CID 120712223
(3aS,6aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 131043306

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride?
The IUPAC name of 2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride (CID 120712775) is 2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride.
What is the SMILES notation for 2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride?
The canonical SMILES for 2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride is Cl.NC1CCC2CN(S(=O)(=O)c3cnn(CC(F)(F)F)c3)CC12.
What is the InChIKey of 2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride?
The InChIKey is QKLZFBXYGYECLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O2S.ClH/c13-12(14,15)7-18-5-9(3-17-18)22(20,21)19-4-8-1-2-11(16)10(8)6-19;/h3,5,8,10-11H,1-2,4,6-7,16H2;1H.
What are the key properties of 2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride?
2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride has a molecular weight of 374.82 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride is sourced from PubChem (CID 120712775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).