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

C17H21F3N4O3S — CID 118742857

IUPACN,N-dimethyl-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)C1CN(Cc2ccsc2)Cc2ccnn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N4OS.C2HF3O2/c1-17(2)15(20)13-8-18(7-12-4-6-21-11-12)10-14-3-5-16-19(14)9-13;3-2(4,5)1(6)7/h3-6,11,13H,7-10H2,1-2H3;(H,6,7)
InChIKeyVRGBVHMXYGVAJZ-UHFFFAOYSA-N
MW418.44 g/mol
LogP2.30
Rot. Bonds3

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

N,N-dimethyl-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118742857) has the molecular formula C17H21F3N4O3S and a molecular weight of 418.44 g/mol. Its IUPAC name is N,N-dimethyl-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118742857
Molecular FormulaC17H21F3N4O3S
Molecular Weight418.44 g/mol
Exact Mass418.13
IUPAC NameN,N-dimethyl-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)C1CN(Cc2ccsc2)Cc2ccnn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N4OS.C2HF3O2/c1-17(2)15(20)13-8-18(7-12-4-6-21-11-12)10-14-3-5-16-19(14)9-13;3-2(4,5)1(6)7/h3-6,11,13H,7-10H2,1-2H3;(H,6,7)
InChIKeyVRGBVHMXYGVAJZ-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid (CID 118742857) is N,N-dimethyl-5-(thiophen-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 N,N-dimethyl-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)C1CN(Cc2ccsc2)Cc2ccnn2C1.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is VRGBVHMXYGVAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS.C2HF3O2/c1-17(2)15(20)13-8-18(7-12-4-6-21-11-12)10-14-3-5-16-19(14)9-13;3-2(4,5)1(6)7/h3-6,11,13H,7-10H2,1-2H3;(H,6,7).
What are the key properties of N,N-dimethyl-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid?
N,N-dimethyl-5-(thiophen-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 418.44 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-(thiophen-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 118742857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).