5-(3-methylphenyl)sulfonyl-7-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid

C21H27F3N4O4S — CID 155866458

IUPAC5-(3-methylphenyl)sulfonyl-7-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid
SMILESCc1cccc(S(=O)(=O)N2Cc3ccnn3C(CCN3CCCC3)C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4O2S.C2HF3O2/c1-16-5-4-6-19(13-16)26(24,25)22-14-17-7-9-20-23(17)18(15-22)8-12-21-10-2-3-11-21;3-2(4,5)1(6)7/h4-7,9,13,18H,2-3,8,10-12,14-15H2,1H3;(H,6,7)
InChIKeyJZEGKQLMTCRDQZ-UHFFFAOYSA-N
MW488.53 g/mol
LogP3.06
Rot. Bonds5

About 5-(3-methylphenyl)sulfonyl-7-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid

5-(3-methylphenyl)sulfonyl-7-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid (PubChem CID 155866458) has the molecular formula C21H27F3N4O4S and a molecular weight of 488.53 g/mol. Its IUPAC name is 5-(3-methylphenyl)sulfonyl-7-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(3-methylphenyl)sulfonyl-7-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid
PubChem CID155866458
Molecular FormulaC21H27F3N4O4S
Molecular Weight488.53 g/mol
Exact Mass488.17
IUPAC Name5-(3-methylphenyl)sulfonyl-7-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid
SMILESCc1cccc(S(=O)(=O)N2Cc3ccnn3C(CCN3CCCC3)C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4O2S.C2HF3O2/c1-16-5-4-6-19(13-16)26(24,25)22-14-17-7-9-20-23(17)18(15-22)8-12-21-10-2-3-11-21;3-2(4,5)1(6)7/h4-7,9,13,18H,2-3,8,10-12,14-15H2,1H3;(H,6,7)
InChIKeyJZEGKQLMTCRDQZ-UHFFFAOYSA-N
XLogP3.06
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-ethylsulfonyl-7-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 131678549
1-[2-[(7S)-5-(benzenesulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]ethyl]pyrrolidin-2-one
CID 124792291
5-(oxan-4-yl)-7-(2-piperidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155830284
N,N-dimethyl-7-(2-piperidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-sulfonamide
CID 131656757
7-(2-piperidin-1-ylethyl)-5-propylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 133136599
N-[2-[5-[(3,5-dimethylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155864436
1-[[(7R)-5-(3-fluorophenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]methyl]pyrrolidin-2-one
CID 124792431
3-methyl-1-[7-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]butan-1-one
CID 131678513
1-(azetidin-1-yl)-2-[5-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]ethanone
CID 131693451
N-[2-[5-(cyclobutylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155862879
N-[2-(5-propan-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl)ethyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155869017
(3R)-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 42257645

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylphenyl)sulfonyl-7-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(3-methylphenyl)sulfonyl-7-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid (CID 155866458) is 5-(3-methylphenyl)sulfonyl-7-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(3-methylphenyl)sulfonyl-7-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(3-methylphenyl)sulfonyl-7-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid is Cc1cccc(S(=O)(=O)N2Cc3ccnn3C(CCN3CCCC3)C2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(3-methylphenyl)sulfonyl-7-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid?
The InChIKey is JZEGKQLMTCRDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S.C2HF3O2/c1-16-5-4-6-19(13-16)26(24,25)22-14-17-7-9-20-23(17)18(15-22)8-12-21-10-2-3-11-21;3-2(4,5)1(6)7/h4-7,9,13,18H,2-3,8,10-12,14-15H2,1H3;(H,6,7).
What are the key properties of 5-(3-methylphenyl)sulfonyl-7-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid?
5-(3-methylphenyl)sulfonyl-7-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid has a molecular weight of 488.53 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylphenyl)sulfonyl-7-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155866458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).