(4,5-dimethylthiophen-2-yl)-[7-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid

C20H25F3N4O3S — CID 155827759

IUPAC(4,5-dimethylthiophen-2-yl)-[7-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(=O)N2Cc3ccnn3C(CN3CCCC3)C2)sc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4OS.C2HF3O2/c1-13-9-17(24-14(13)2)18(23)21-11-15-5-6-19-22(15)16(12-21)10-20-7-3-4-8-20;3-2(4,5)1(6)7/h5-6,9,16H,3-4,7-8,10-12H2,1-2H3;(H,6,7)
InChIKeyACXQFAMHTMAZQM-UHFFFAOYSA-N
MW458.51 g/mol
LogP3.49
Rot. Bonds3

About (4,5-dimethylthiophen-2-yl)-[7-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid

(4,5-dimethylthiophen-2-yl)-[7-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155827759) has the molecular formula C20H25F3N4O3S and a molecular weight of 458.51 g/mol. Its IUPAC name is (4,5-dimethylthiophen-2-yl)-[7-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4,5-dimethylthiophen-2-yl)-[7-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155827759
Molecular FormulaC20H25F3N4O3S
Molecular Weight458.51 g/mol
Exact Mass458.16
IUPAC Name(4,5-dimethylthiophen-2-yl)-[7-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(=O)N2Cc3ccnn3C(CN3CCCC3)C2)sc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4OS.C2HF3O2/c1-13-9-17(24-14(13)2)18(23)21-11-15-5-6-19-22(15)16(12-21)10-20-7-3-4-8-20;3-2(4,5)1(6)7/h5-6,9,16H,3-4,7-8,10-12H2,1-2H3;(H,6,7)
InChIKeyACXQFAMHTMAZQM-UHFFFAOYSA-N
XLogP3.49
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4,5-dimethylthiophen-2-yl)-[7-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

US9776991, Example 13
CID 139208211
(3aR,7aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)
CID 127022510
(4,5-dimethylthiophen-2-yl){4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}methanone
CID 19585599
[2-(Pyrazol-1-ylmethyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 53601565
(4,5,6,7-Tetrahydropyrazolo[1,5-a]pyridin-3-yl)(4-(thiophene-2-carbonyl)piperazin-1-yl)methanone
CID 86267038
N-[(1-ethyl-1H-pyrazol-5-yl)methyl]-N,4,5-trimethylthiophene-2-carboxamide
CID 19585651
(2,5-dimethylthiophen-3-yl)-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 95282541
[(2S)-2-(1-methylpyrazol-3-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 97142554
[1-Methyl-5-[(5-methylthiophen-2-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 118743679
1-[1-ethyl-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 118743840
2,2,2-trifluoroacetic acid;N,N,1-trimethyl-6-[(5-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxamide
CID 118744193
2,2,2-trifluoroacetic acid;N,N,1-trimethyl-5-[(5-methylthiophen-2-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide
CID 118744204

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethylthiophen-2-yl)-[7-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (4,5-dimethylthiophen-2-yl)-[7-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid (CID 155827759) is (4,5-dimethylthiophen-2-yl)-[7-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4,5-dimethylthiophen-2-yl)-[7-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4,5-dimethylthiophen-2-yl)-[7-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid is Cc1cc(C(=O)N2Cc3ccnn3C(CN3CCCC3)C2)sc1C.O=C(O)C(F)(F)F.
What is the InChIKey of (4,5-dimethylthiophen-2-yl)-[7-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is ACXQFAMHTMAZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS.C2HF3O2/c1-13-9-17(24-14(13)2)18(23)21-11-15-5-6-19-22(15)16(12-21)10-20-7-3-4-8-20;3-2(4,5)1(6)7/h5-6,9,16H,3-4,7-8,10-12H2,1-2H3;(H,6,7).
What are the key properties of (4,5-dimethylthiophen-2-yl)-[7-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid?
(4,5-dimethylthiophen-2-yl)-[7-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 458.51 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethylthiophen-2-yl)-[7-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).