[5-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol

C21H24N4O2 — CID 90650749

IUPAC[5-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
SMILESOCc1cc2n(n1)CCCN(Cc1cccc(OCc3ccccn3)c1)C2
InChIInChI=1S/C21H24N4O2/c26-15-19-12-20-14-24(9-4-10-25(20)23-19)13-17-5-3-7-21(11-17)27-16-18-6-1-2-8-22-18/h1-3,5-8,11-12,26H,4,9-10,13-16H2
InChIKeyKKAFCJVJXCPVHX-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.76
Rot. Bonds6

About [5-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol

[5-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol (PubChem CID 90650749) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is [5-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol.

Molecular Properties

Compound Name[5-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
PubChem CID90650749
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name[5-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
SMILESOCc1cc2n(n1)CCCN(Cc1cccc(OCc3ccccn3)c1)C2
InChIInChI=1S/C21H24N4O2/c26-15-19-12-20-14-24(9-4-10-25(20)23-19)13-17-5-3-7-21(11-17)27-16-18-6-1-2-8-22-18/h1-3,5-8,11-12,26H,4,9-10,13-16H2
InChIKeyKKAFCJVJXCPVHX-UHFFFAOYSA-N
XLogP2.76
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol?
The IUPAC name of [5-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol (CID 90650749) is [5-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol.
What is the SMILES notation for [5-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol?
The canonical SMILES for [5-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol is OCc1cc2n(n1)CCCN(Cc1cccc(OCc3ccccn3)c1)C2.
What is the InChIKey of [5-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol?
The InChIKey is KKAFCJVJXCPVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c26-15-19-12-20-14-24(9-4-10-25(20)23-19)13-17-5-3-7-21(11-17)27-16-18-6-1-2-8-22-18/h1-3,5-8,11-12,26H,4,9-10,13-16H2.
What are the key properties of [5-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol?
[5-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol has a molecular weight of 364.45 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol is sourced from PubChem (CID 90650749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).