5-acetyl-N-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid

C18H20F3N5O4 — CID 118744354

IUPAC5-acetyl-N-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1Cc2ccnn2CC(C(=O)NCc2cccnc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N5O2.C2HF3O2/c1-12(22)20-9-14(10-21-15(11-20)4-6-19-21)16(23)18-8-13-3-2-5-17-7-13;3-2(4,5)1(6)7/h2-7,14H,8-11H2,1H3,(H,18,23);(H,6,7)
InChIKeyJHAWFJNAMNYZIA-UHFFFAOYSA-N
MW427.38 g/mol
LogP1.21
Rot. Bonds3

About 5-acetyl-N-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid

5-acetyl-N-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118744354) has the molecular formula C18H20F3N5O4 and a molecular weight of 427.38 g/mol. Its IUPAC name is 5-acetyl-N-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-acetyl-N-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118744354
Molecular FormulaC18H20F3N5O4
Molecular Weight427.38 g/mol
Exact Mass427.15
IUPAC Name5-acetyl-N-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1Cc2ccnn2CC(C(=O)NCc2cccnc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N5O2.C2HF3O2/c1-12(22)20-9-14(10-21-15(11-20)4-6-19-21)16(23)18-8-13-3-2-5-17-7-13;3-2(4,5)1(6)7/h2-7,14H,8-11H2,1H3,(H,18,23);(H,6,7)
InChIKeyJHAWFJNAMNYZIA-UHFFFAOYSA-N
XLogP1.21
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-methylpyrazol-4-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide
CID 156058472
1-[2-(Pyridin-3-YL)-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,4]diazepin-5-YL]ethan-1-one
CID 71686886
N-(2-(3-(pyridin-4-yl)-1H-pyrazol-1-yl)ethyl)pivalamide
CID 71807801
3,3-dimethyl-N-{2-[3-(pyridin-4-yl)-1H-pyrazol-1-yl]ethyl}butanamide
CID 71807803
5-acetyl-N-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide
CID 118744355
5-methylsulfonyl-N-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide
CID 118746456
N-(2-methoxyethyl)-5-[(6-methyl-2-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide
CID 118746698
N-(cyclopropylmethyl)-5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide
CID 118747075
N-(2-methoxyethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide
CID 118747203
N-(2-methoxyethyl)-5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide
CID 118747205
tert-butyl((S)-1-(4-(1-(difluoromethyl)-4-((R)-2-methylbut-3-enamido)-1H-pyrazol-5-yl)pyridin-2-yl)but-3-en-1-yl)carbamate
CID 131746981
N-(2-pyridinylmethyl)-1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-4-piperidinecarboxamide
CID 56900556

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-N-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-acetyl-N-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid (CID 118744354) is 5-acetyl-N-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-acetyl-N-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-acetyl-N-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid is CC(=O)N1Cc2ccnn2CC(C(=O)NCc2cccnc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-acetyl-N-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is JHAWFJNAMNYZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2.C2HF3O2/c1-12(22)20-9-14(10-21-15(11-20)4-6-19-21)16(23)18-8-13-3-2-5-17-7-13;3-2(4,5)1(6)7/h2-7,14H,8-11H2,1H3,(H,18,23);(H,6,7).
What are the key properties of 5-acetyl-N-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid?
5-acetyl-N-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 427.38 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-N-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).