2-[[8-[(1-methylpyrazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol

C15H23N5O2 — CID 97381661

IUPAC2-[[8-[(1-methylpyrazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol
SMILESCn1cc(CN2CCCn3cnc(COCCO)c3C2)cn1
InChIInChI=1S/C15H23N5O2/c1-18-8-13(7-17-18)9-19-3-2-4-20-12-16-14(15(20)10-19)11-22-6-5-21/h7-8,12,21H,2-6,9-11H2,1H3
InChIKeyAFUKSDWXAYDHJJ-UHFFFAOYSA-N
MW305.38 g/mol
LogP0.53
Rot. Bonds6

About 2-[[8-[(1-methylpyrazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol

2-[[8-[(1-methylpyrazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol (PubChem CID 97381661) has the molecular formula C15H23N5O2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 2-[[8-[(1-methylpyrazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol.

Molecular Properties

Compound Name2-[[8-[(1-methylpyrazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol
PubChem CID97381661
Molecular FormulaC15H23N5O2
Molecular Weight305.38 g/mol
Exact Mass305.19
IUPAC Name2-[[8-[(1-methylpyrazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol
SMILESCn1cc(CN2CCCn3cnc(COCCO)c3C2)cn1
InChIInChI=1S/C15H23N5O2/c1-18-8-13(7-17-18)9-19-3-2-4-20-12-16-14(15(20)10-19)11-22-6-5-21/h7-8,12,21H,2-6,9-11H2,1H3
InChIKeyAFUKSDWXAYDHJJ-UHFFFAOYSA-N
XLogP0.53
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-[(1-methylpyrazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol?
The IUPAC name of 2-[[8-[(1-methylpyrazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol (CID 97381661) is 2-[[8-[(1-methylpyrazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol.
What is the SMILES notation for 2-[[8-[(1-methylpyrazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol?
The canonical SMILES for 2-[[8-[(1-methylpyrazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol is Cn1cc(CN2CCCn3cnc(COCCO)c3C2)cn1.
What is the InChIKey of 2-[[8-[(1-methylpyrazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol?
The InChIKey is AFUKSDWXAYDHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O2/c1-18-8-13(7-17-18)9-19-3-2-4-20-12-16-14(15(20)10-19)11-22-6-5-21/h7-8,12,21H,2-6,9-11H2,1H3.
What are the key properties of 2-[[8-[(1-methylpyrazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol?
2-[[8-[(1-methylpyrazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol has a molecular weight of 305.38 g/mol, XLogP of 0.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-[(1-methylpyrazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol is sourced from PubChem (CID 97381661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).