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

C18H22F3N5O4 — CID 155836656

IUPACN,N-dimethyl-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)N1Cc2ccnn2CC(OCc2cccnc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N5O2.C2HF3O2/c1-19(2)16(22)20-9-14-5-7-18-21(14)11-15(10-20)23-12-13-4-3-6-17-8-13;3-2(4,5)1(6)7/h3-8,15H,9-12H2,1-2H3;(H,6,7)
InChIKeyHOYSXVFTKBODIV-UHFFFAOYSA-N
MW429.40 g/mol
LogP1.99
Rot. Bonds3

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

N,N-dimethyl-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155836656) has the molecular formula C18H22F3N5O4 and a molecular weight of 429.40 g/mol. Its IUPAC name is N,N-dimethyl-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155836656
Molecular FormulaC18H22F3N5O4
Molecular Weight429.40 g/mol
Exact Mass429.16
IUPAC NameN,N-dimethyl-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)N1Cc2ccnn2CC(OCc2cccnc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N5O2.C2HF3O2/c1-19(2)16(22)20-9-14-5-7-18-21(14)11-15(10-20)23-12-13-4-3-6-17-8-13;3-2(4,5)1(6)7/h3-8,15H,9-12H2,1-2H3;(H,6,7)
InChIKeyHOYSXVFTKBODIV-UHFFFAOYSA-N
XLogP1.99
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155836656) is N,N-dimethyl-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)N1Cc2ccnn2CC(OCc2cccnc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HOYSXVFTKBODIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2.C2HF3O2/c1-19(2)16(22)20-9-14-5-7-18-21(14)11-15(10-20)23-12-13-4-3-6-17-8-13;3-2(4,5)1(6)7/h3-8,15H,9-12H2,1-2H3;(H,6,7).
What are the key properties of N,N-dimethyl-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide;2,2,2-trifluoroacetic acid?
N,N-dimethyl-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 429.40 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).