1-methyl-7-(pyridine-3-carbonyl)-4,5,6,8-tetrahydropyrazolo[5,4-c]azepine-3-carbonitrile;2,2,2-trifluoroacetic acid

C17H16F3N5O3 — CID 118744320

IUPAC1-methyl-7-(pyridine-3-carbonyl)-4,5,6,8-tetrahydropyrazolo[5,4-c]azepine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCn1nc(C#N)c2c1CN(C(=O)c1cccnc1)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H15N5O.C2HF3O2/c1-19-14-10-20(15(21)11-4-2-6-17-9-11)7-3-5-12(14)13(8-16)18-19;3-2(4,5)1(6)7/h2,4,6,9H,3,5,7,10H2,1H3;(H,6,7)
InChIKeyTUOIEMDIYIAVIP-UHFFFAOYSA-N
MW395.34 g/mol
LogP1.91
Rot. Bonds1

About 1-methyl-7-(pyridine-3-carbonyl)-4,5,6,8-tetrahydropyrazolo[5,4-c]azepine-3-carbonitrile;2,2,2-trifluoroacetic acid

1-methyl-7-(pyridine-3-carbonyl)-4,5,6,8-tetrahydropyrazolo[5,4-c]azepine-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 118744320) has the molecular formula C17H16F3N5O3 and a molecular weight of 395.34 g/mol. Its IUPAC name is 1-methyl-7-(pyridine-3-carbonyl)-4,5,6,8-tetrahydropyrazolo[5,4-c]azepine-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methyl-7-(pyridine-3-carbonyl)-4,5,6,8-tetrahydropyrazolo[5,4-c]azepine-3-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID118744320
Molecular FormulaC17H16F3N5O3
Molecular Weight395.34 g/mol
Exact Mass395.12
IUPAC Name1-methyl-7-(pyridine-3-carbonyl)-4,5,6,8-tetrahydropyrazolo[5,4-c]azepine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCn1nc(C#N)c2c1CN(C(=O)c1cccnc1)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H15N5O.C2HF3O2/c1-19-14-10-20(15(21)11-4-2-6-17-9-11)7-3-5-12(14)13(8-16)18-19;3-2(4,5)1(6)7/h2,4,6,9H,3,5,7,10H2,1H3;(H,6,7)
InChIKeyTUOIEMDIYIAVIP-UHFFFAOYSA-N
XLogP1.91
TPSA112.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-(pyridine-3-carbonyl)-4,5,6,8-tetrahydropyrazolo[5,4-c]azepine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methyl-7-(pyridine-3-carbonyl)-4,5,6,8-tetrahydropyrazolo[5,4-c]azepine-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 118744320) is 1-methyl-7-(pyridine-3-carbonyl)-4,5,6,8-tetrahydropyrazolo[5,4-c]azepine-3-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methyl-7-(pyridine-3-carbonyl)-4,5,6,8-tetrahydropyrazolo[5,4-c]azepine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methyl-7-(pyridine-3-carbonyl)-4,5,6,8-tetrahydropyrazolo[5,4-c]azepine-3-carbonitrile;2,2,2-trifluoroacetic acid is Cn1nc(C#N)c2c1CN(C(=O)c1cccnc1)CCC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-7-(pyridine-3-carbonyl)-4,5,6,8-tetrahydropyrazolo[5,4-c]azepine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is TUOIEMDIYIAVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O.C2HF3O2/c1-19-14-10-20(15(21)11-4-2-6-17-9-11)7-3-5-12(14)13(8-16)18-19;3-2(4,5)1(6)7/h2,4,6,9H,3,5,7,10H2,1H3;(H,6,7).
What are the key properties of 1-methyl-7-(pyridine-3-carbonyl)-4,5,6,8-tetrahydropyrazolo[5,4-c]azepine-3-carbonitrile;2,2,2-trifluoroacetic acid?
1-methyl-7-(pyridine-3-carbonyl)-4,5,6,8-tetrahydropyrazolo[5,4-c]azepine-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 395.34 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-(pyridine-3-carbonyl)-4,5,6,8-tetrahydropyrazolo[5,4-c]azepine-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).