2-[[3-(propoxymethyl)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

C16H28N4O — CID 56902184

IUPAC2-[[3-(propoxymethyl)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
SMILESCCCOCC1CCN(Cc2cc3n(n2)CCCNC3)C1
InChIInChI=1S/C16H28N4O/c1-2-8-21-13-14-4-7-19(11-14)12-15-9-16-10-17-5-3-6-20(16)18-15/h9,14,17H,2-8,10-13H2,1H3
InChIKeyGACIHZMKKKFYTL-UHFFFAOYSA-N
MW292.43 g/mol
LogP1.62
Rot. Bonds6

About 2-[[3-(propoxymethyl)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

2-[[3-(propoxymethyl)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine (PubChem CID 56902184) has the molecular formula C16H28N4O and a molecular weight of 292.43 g/mol. Its IUPAC name is 2-[[3-(propoxymethyl)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name2-[[3-(propoxymethyl)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
PubChem CID56902184
Molecular FormulaC16H28N4O
Molecular Weight292.43 g/mol
Exact Mass292.23
IUPAC Name2-[[3-(propoxymethyl)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
SMILESCCCOCC1CCN(Cc2cc3n(n2)CCCNC3)C1
InChIInChI=1S/C16H28N4O/c1-2-8-21-13-14-4-7-19(11-14)12-15-9-16-10-17-5-3-6-20(16)18-15/h9,14,17H,2-8,10-13H2,1H3
InChIKeyGACIHZMKKKFYTL-UHFFFAOYSA-N
XLogP1.62
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[3-(propoxymethyl)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of 2-[[3-(propoxymethyl)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine (CID 56902184) is 2-[[3-(propoxymethyl)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for 2-[[3-(propoxymethyl)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for 2-[[3-(propoxymethyl)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine is CCCOCC1CCN(Cc2cc3n(n2)CCCNC3)C1.
What is the InChIKey of 2-[[3-(propoxymethyl)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
The InChIKey is GACIHZMKKKFYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O/c1-2-8-21-13-14-4-7-19(11-14)12-15-9-16-10-17-5-3-6-20(16)18-15/h9,14,17H,2-8,10-13H2,1H3.
What are the key properties of 2-[[3-(propoxymethyl)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
2-[[3-(propoxymethyl)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine has a molecular weight of 292.43 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(propoxymethyl)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 56902184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).