2,2,2-trifluoroacetic acid;N,N,1-trimethyl-5-[(5-methylthiophen-2-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide

C17H21F3N4O3S — CID 118744204

IUPAC2,2,2-trifluoroacetic acid;N,N,1-trimethyl-5-[(5-methylthiophen-2-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide
SMILESCc1ccc(CN2Cc3c(C(=O)N(C)C)nn(C)c3C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N4OS.C2HF3O2/c1-10-5-6-11(21-10)7-19-8-12-13(9-19)18(4)16-14(12)15(20)17(2)3;3-2(4,5)1(6)7/h5-6H,7-9H2,1-4H3;(H,6,7)
InChIKeyUMSAZFSHKLBOIT-UHFFFAOYSA-N
MW418.44 g/mol
LogP2.64
Rot. Bonds3

About 2,2,2-trifluoroacetic acid;N,N,1-trimethyl-5-[(5-methylthiophen-2-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide

2,2,2-trifluoroacetic acid;N,N,1-trimethyl-5-[(5-methylthiophen-2-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide (PubChem CID 118744204) has the molecular formula C17H21F3N4O3S and a molecular weight of 418.44 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;N,N,1-trimethyl-5-[(5-methylthiophen-2-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;N,N,1-trimethyl-5-[(5-methylthiophen-2-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide
PubChem CID118744204
Molecular FormulaC17H21F3N4O3S
Molecular Weight418.44 g/mol
Exact Mass418.13
IUPAC Name2,2,2-trifluoroacetic acid;N,N,1-trimethyl-5-[(5-methylthiophen-2-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide
SMILESCc1ccc(CN2Cc3c(C(=O)N(C)C)nn(C)c3C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N4OS.C2HF3O2/c1-10-5-6-11(21-10)7-19-8-12-13(9-19)18(4)16-14(12)15(20)17(2)3;3-2(4,5)1(6)7/h5-6H,7-9H2,1-4H3;(H,6,7)
InChIKeyUMSAZFSHKLBOIT-UHFFFAOYSA-N
XLogP2.64
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,2,2-trifluoroacetic acid;N,N,1-trimethyl-5-[(5-methylthiophen-2-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide with MolForge

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Related Compounds

[1-Methyl-5-[(5-methylthiophen-2-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 97389064
N,N,1-trimethyl-6-[(5-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxamide
CID 97461922
N,N,1-trimethyl-5-(thiophen-2-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide
CID 97461988
N,N,1-trimethyl-5-[(5-methylthiophen-2-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide
CID 97461989
[1-Methyl-5-[(5-methylthiophen-2-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone
CID 97462001
[1-Methyl-5-[(5-methylthiophen-2-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 97462019
N-Cyclopropyl-1-methyl-5-(thiophene-2-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-C]pyrazole-3-carboxamide
CID 124072227
[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
5-[(4-fluorophenyl)methyl]-N,N,1-trimethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 118743682
[1-Methyl-5-[(5-methylthiophen-2-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 118743696
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
N-methyl-N-[[1-methyl-5-(thiophen-3-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]methyl]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 118745661

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;N,N,1-trimethyl-5-[(5-methylthiophen-2-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of 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) is 2,2,2-trifluoroacetic acid;N,N,1-trimethyl-5-[(5-methylthiophen-2-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;N,N,1-trimethyl-5-[(5-methylthiophen-2-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for 2,2,2-trifluoroacetic acid;N,N,1-trimethyl-5-[(5-methylthiophen-2-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide is Cc1ccc(CN2Cc3c(C(=O)N(C)C)nn(C)c3C2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetic acid;N,N,1-trimethyl-5-[(5-methylthiophen-2-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide?
The InChIKey is UMSAZFSHKLBOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS.C2HF3O2/c1-10-5-6-11(21-10)7-19-8-12-13(9-19)18(4)16-14(12)15(20)17(2)3;3-2(4,5)1(6)7/h5-6H,7-9H2,1-4H3;(H,6,7).
What are the key properties of 2,2,2-trifluoroacetic acid;N,N,1-trimethyl-5-[(5-methylthiophen-2-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide?
2,2,2-trifluoroacetic acid;N,N,1-trimethyl-5-[(5-methylthiophen-2-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide has a molecular weight of 418.44 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;N,N,1-trimethyl-5-[(5-methylthiophen-2-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 118744204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).