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

C21H24F6N4O5 — CID 155828872

IUPAC7-(cyclopropylmethoxy)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(CN2Cc3ccnn3CC(OCC3CC3)C2)c1
InChIInChI=1S/C17H22N4O.2C2HF3O2/c1-2-15(8-18-6-1)9-20-10-16-5-7-19-21(16)12-17(11-20)22-13-14-3-4-14;2*3-2(4,5)1(6)7/h1-2,5-8,14,17H,3-4,9-13H2;2*(H,6,7)
InChIKeyHZICVNSAHUHKTK-UHFFFAOYSA-N
MW526.43 g/mol
LogP3.36
Rot. Bonds5

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

7-(cyclopropylmethoxy)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155828872) has the molecular formula C21H24F6N4O5 and a molecular weight of 526.43 g/mol. Its IUPAC name is 7-(cyclopropylmethoxy)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-(cyclopropylmethoxy)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155828872
Molecular FormulaC21H24F6N4O5
Molecular Weight526.43 g/mol
Exact Mass526.17
IUPAC Name7-(cyclopropylmethoxy)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(CN2Cc3ccnn3CC(OCC3CC3)C2)c1
InChIInChI=1S/C17H22N4O.2C2HF3O2/c1-2-15(8-18-6-1)9-20-10-16-5-7-19-21(16)12-17(11-20)22-13-14-3-4-14;2*3-2(4,5)1(6)7/h1-2,5-8,14,17H,3-4,9-13H2;2*(H,6,7)
InChIKeyHZICVNSAHUHKTK-UHFFFAOYSA-N
XLogP3.36
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.43
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropylmethoxy)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-(cyclopropylmethoxy)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 155828872) is 7-(cyclopropylmethoxy)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-(cyclopropylmethoxy)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-(cyclopropylmethoxy)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(CN2Cc3ccnn3CC(OCC3CC3)C2)c1.
What is the InChIKey of 7-(cyclopropylmethoxy)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HZICVNSAHUHKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O.2C2HF3O2/c1-2-15(8-18-6-1)9-20-10-16-5-7-19-21(16)12-17(11-20)22-13-14-3-4-14;2*3-2(4,5)1(6)7/h1-2,5-8,14,17H,3-4,9-13H2;2*(H,6,7).
What are the key properties of 7-(cyclopropylmethoxy)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
7-(cyclopropylmethoxy)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 526.43 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopropylmethoxy)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155828872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).