5-(1-methylimidazol-4-yl)sulfonyl-7-(2-piperidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid

C19H27F3N6O4S — CID 155861416

IUPAC5-(1-methylimidazol-4-yl)sulfonyl-7-(2-piperidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid
SMILESCn1cnc(S(=O)(=O)N2Cc3ccnn3C(CCN3CCCCC3)C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N6O2S.C2HF3O2/c1-20-13-17(18-14-20)26(24,25)22-11-15-5-7-19-23(15)16(12-22)6-10-21-8-3-2-4-9-21;3-2(4,5)1(6)7/h5,7,13-14,16H,2-4,6,8-12H2,1H3;(H,6,7)
InChIKeyRYMJJIDCGGXJNK-UHFFFAOYSA-N
MW492.52 g/mol
LogP1.87
Rot. Bonds5

About 5-(1-methylimidazol-4-yl)sulfonyl-7-(2-piperidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid

5-(1-methylimidazol-4-yl)sulfonyl-7-(2-piperidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid (PubChem CID 155861416) has the molecular formula C19H27F3N6O4S and a molecular weight of 492.52 g/mol. Its IUPAC name is 5-(1-methylimidazol-4-yl)sulfonyl-7-(2-piperidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(1-methylimidazol-4-yl)sulfonyl-7-(2-piperidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid
PubChem CID155861416
Molecular FormulaC19H27F3N6O4S
Molecular Weight492.52 g/mol
Exact Mass492.18
IUPAC Name5-(1-methylimidazol-4-yl)sulfonyl-7-(2-piperidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid
SMILESCn1cnc(S(=O)(=O)N2Cc3ccnn3C(CCN3CCCCC3)C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N6O2S.C2HF3O2/c1-20-13-17(18-14-20)26(24,25)22-11-15-5-7-19-23(15)16(12-22)6-10-21-8-3-2-4-9-21;3-2(4,5)1(6)7/h5,7,13-14,16H,2-4,6,8-12H2,1H3;(H,6,7)
InChIKeyRYMJJIDCGGXJNK-UHFFFAOYSA-N
XLogP1.87
TPSA113.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylimidazol-4-yl)sulfonyl-7-(2-piperidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(1-methylimidazol-4-yl)sulfonyl-7-(2-piperidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid (CID 155861416) is 5-(1-methylimidazol-4-yl)sulfonyl-7-(2-piperidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(1-methylimidazol-4-yl)sulfonyl-7-(2-piperidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(1-methylimidazol-4-yl)sulfonyl-7-(2-piperidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid is Cn1cnc(S(=O)(=O)N2Cc3ccnn3C(CCN3CCCCC3)C2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(1-methylimidazol-4-yl)sulfonyl-7-(2-piperidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid?
The InChIKey is RYMJJIDCGGXJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O2S.C2HF3O2/c1-20-13-17(18-14-20)26(24,25)22-11-15-5-7-19-23(15)16(12-22)6-10-21-8-3-2-4-9-21;3-2(4,5)1(6)7/h5,7,13-14,16H,2-4,6,8-12H2,1H3;(H,6,7).
What are the key properties of 5-(1-methylimidazol-4-yl)sulfonyl-7-(2-piperidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid?
5-(1-methylimidazol-4-yl)sulfonyl-7-(2-piperidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid has a molecular weight of 492.52 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylimidazol-4-yl)sulfonyl-7-(2-piperidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155861416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).