6-(pyrazol-1-ylmethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid

C18H20F3N5O2S — CID 155830929

IUPAC6-(pyrazol-1-ylmethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2Cc3nccn3CC(Cn3cccn3)C2)c1
InChIInChI=1S/C16H19N5S.C2HF3O2/c1-3-15(22-8-1)12-19-9-14(11-21-6-2-4-18-21)10-20-7-5-17-16(20)13-19;3-2(4,5)1(6)7/h1-8,14H,9-13H2;(H,6,7)
InChIKeyDRNMDMDUIRKLDF-UHFFFAOYSA-N
MW427.45 g/mol
LogP3.11
Rot. Bonds4

About 6-(pyrazol-1-ylmethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid

6-(pyrazol-1-ylmethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 155830929) has the molecular formula C18H20F3N5O2S and a molecular weight of 427.45 g/mol. Its IUPAC name is 6-(pyrazol-1-ylmethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(pyrazol-1-ylmethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID155830929
Molecular FormulaC18H20F3N5O2S
Molecular Weight427.45 g/mol
Exact Mass427.13
IUPAC Name6-(pyrazol-1-ylmethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2Cc3nccn3CC(Cn3cccn3)C2)c1
InChIInChI=1S/C16H19N5S.C2HF3O2/c1-3-15(22-8-1)12-19-9-14(11-21-6-2-4-18-21)10-20-7-5-17-16(20)13-19;3-2(4,5)1(6)7/h1-8,14H,9-13H2;(H,6,7)
InChIKeyDRNMDMDUIRKLDF-UHFFFAOYSA-N
XLogP3.11
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(pyrazol-1-ylmethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(pyrazol-1-ylmethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 155830929) is 6-(pyrazol-1-ylmethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(pyrazol-1-ylmethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(pyrazol-1-ylmethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1csc(CN2Cc3nccn3CC(Cn3cccn3)C2)c1.
What is the InChIKey of 6-(pyrazol-1-ylmethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is DRNMDMDUIRKLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5S.C2HF3O2/c1-3-15(22-8-1)12-19-9-14(11-21-6-2-4-18-21)10-20-7-5-17-16(20)13-19;3-2(4,5)1(6)7/h1-8,14H,9-13H2;(H,6,7).
What are the key properties of 6-(pyrazol-1-ylmethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
6-(pyrazol-1-ylmethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 427.45 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pyrazol-1-ylmethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).