8-[(1-methylpyrazol-4-yl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid

C18H26F3N5O3 — CID 118743397

IUPAC8-[(1-methylpyrazol-4-yl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCC(C)OCc1ncn2c1CN(Cc1cnn(C)c1)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N5O.C2HF3O2/c1-13(2)22-11-15-16-10-20(5-4-6-21(16)12-17-15)9-14-7-18-19(3)8-14;3-2(4,5)1(6)7/h7-8,12-13H,4-6,9-11H2,1-3H3;(H,6,7)
InChIKeyZWIHORODUCBXOM-UHFFFAOYSA-N
MW417.43 g/mol
LogP2.58
Rot. Bonds5

About 8-[(1-methylpyrazol-4-yl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid

8-[(1-methylpyrazol-4-yl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 118743397) has the molecular formula C18H26F3N5O3 and a molecular weight of 417.43 g/mol. Its IUPAC name is 8-[(1-methylpyrazol-4-yl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[(1-methylpyrazol-4-yl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID118743397
Molecular FormulaC18H26F3N5O3
Molecular Weight417.43 g/mol
Exact Mass417.20
IUPAC Name8-[(1-methylpyrazol-4-yl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCC(C)OCc1ncn2c1CN(Cc1cnn(C)c1)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N5O.C2HF3O2/c1-13(2)22-11-15-16-10-20(5-4-6-21(16)12-17-15)9-14-7-18-19(3)8-14;3-2(4,5)1(6)7/h7-8,12-13H,4-6,9-11H2,1-3H3;(H,6,7)
InChIKeyZWIHORODUCBXOM-UHFFFAOYSA-N
XLogP2.58
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-[(1-methylpyrazol-4-yl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(1-methylpyrazol-4-yl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[(1-methylpyrazol-4-yl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 118743397) is 8-[(1-methylpyrazol-4-yl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[(1-methylpyrazol-4-yl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[(1-methylpyrazol-4-yl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is CC(C)OCc1ncn2c1CN(Cc1cnn(C)c1)CCC2.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(1-methylpyrazol-4-yl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is ZWIHORODUCBXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O.C2HF3O2/c1-13(2)22-11-15-16-10-20(5-4-6-21(16)12-17-15)9-14-7-18-19(3)8-14;3-2(4,5)1(6)7/h7-8,12-13H,4-6,9-11H2,1-3H3;(H,6,7).
What are the key properties of 8-[(1-methylpyrazol-4-yl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
8-[(1-methylpyrazol-4-yl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 417.43 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-methylpyrazol-4-yl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).