N-[[5-[(2,5-dimethylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid

C19H27F3N6O4 — CID 155836138

IUPACN-[[5-[(2,5-dimethylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)NCC1CN(Cc2cc(C)nn2C)Cc2ccnn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N6O2.C2HF3O2/c1-13-6-16(21(2)20-13)11-22-8-14(7-18-17(24)12-25-3)9-23-15(10-22)4-5-19-23;3-2(4,5)1(6)7/h4-6,14H,7-12H2,1-3H3,(H,18,24);(H,6,7)
InChIKeyXRWLFGMQFIZTLR-UHFFFAOYSA-N
MW460.46 g/mol
LogP0.95
Rot. Bonds6

About N-[[5-[(2,5-dimethylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid

N-[[5-[(2,5-dimethylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155836138) has the molecular formula C19H27F3N6O4 and a molecular weight of 460.46 g/mol. Its IUPAC name is N-[[5-[(2,5-dimethylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[5-[(2,5-dimethylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
PubChem CID155836138
Molecular FormulaC19H27F3N6O4
Molecular Weight460.46 g/mol
Exact Mass460.20
IUPAC NameN-[[5-[(2,5-dimethylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)NCC1CN(Cc2cc(C)nn2C)Cc2ccnn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N6O2.C2HF3O2/c1-13-6-16(21(2)20-13)11-22-8-14(7-18-17(24)12-25-3)9-23-15(10-22)4-5-19-23;3-2(4,5)1(6)7/h4-6,14H,7-12H2,1-3H3,(H,18,24);(H,6,7)
InChIKeyXRWLFGMQFIZTLR-UHFFFAOYSA-N
XLogP0.95
TPSA114.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[5-[(2,5-dimethylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[(2,5-dimethylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[5-[(2,5-dimethylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid (CID 155836138) is N-[[5-[(2,5-dimethylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[5-[(2,5-dimethylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[5-[(2,5-dimethylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid is COCC(=O)NCC1CN(Cc2cc(C)nn2C)Cc2ccnn2C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[5-[(2,5-dimethylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is XRWLFGMQFIZTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O2.C2HF3O2/c1-13-6-16(21(2)20-13)11-22-8-14(7-18-17(24)12-25-3)9-23-15(10-22)4-5-19-23;3-2(4,5)1(6)7/h4-6,14H,7-12H2,1-3H3,(H,18,24);(H,6,7).
What are the key properties of N-[[5-[(2,5-dimethylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid?
N-[[5-[(2,5-dimethylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 460.46 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(2,5-dimethylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).