N-[[3-[(1,3-diethylpyrazol-5-yl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine

C17H31N3O — CID 114534494

IUPACN-[[3-[(1,3-diethylpyrazol-5-yl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine
SMILESCCCNCC1(Cc2cc(CC)nn2CC)CCOC1C
InChIInChI=1S/C17H31N3O/c1-5-9-18-13-17(8-10-21-14(17)4)12-16-11-15(6-2)19-20(16)7-3/h11,14,18H,5-10,12-13H2,1-4H3
InChIKeyCFMXDEPBWIDUJQ-UHFFFAOYSA-N
MW293.45 g/mol
LogP2.80
Rot. Bonds8

About N-[[3-[(1,3-diethylpyrazol-5-yl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine

N-[[3-[(1,3-diethylpyrazol-5-yl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine (PubChem CID 114534494) has the molecular formula C17H31N3O and a molecular weight of 293.45 g/mol. Its IUPAC name is N-[[3-[(1,3-diethylpyrazol-5-yl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-[(1,3-diethylpyrazol-5-yl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine
PubChem CID114534494
Molecular FormulaC17H31N3O
Molecular Weight293.45 g/mol
Exact Mass293.25
IUPAC NameN-[[3-[(1,3-diethylpyrazol-5-yl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine
SMILESCCCNCC1(Cc2cc(CC)nn2CC)CCOC1C
InChIInChI=1S/C17H31N3O/c1-5-9-18-13-17(8-10-21-14(17)4)12-16-11-15(6-2)19-20(16)7-3/h11,14,18H,5-10,12-13H2,1-4H3
InChIKeyCFMXDEPBWIDUJQ-UHFFFAOYSA-N
XLogP2.80
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[[3-[(1,3-diethylpyrazol-5-yl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[3-[(1,3-diethylpyrazol-5-yl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine (CID 114534494) is N-[[3-[(1,3-diethylpyrazol-5-yl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-[(1,3-diethylpyrazol-5-yl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-[(1,3-diethylpyrazol-5-yl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine is CCCNCC1(Cc2cc(CC)nn2CC)CCOC1C.
What is the InChIKey of N-[[3-[(1,3-diethylpyrazol-5-yl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine?
The InChIKey is CFMXDEPBWIDUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O/c1-5-9-18-13-17(8-10-21-14(17)4)12-16-11-15(6-2)19-20(16)7-3/h11,14,18H,5-10,12-13H2,1-4H3.
What are the key properties of N-[[3-[(1,3-diethylpyrazol-5-yl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine?
N-[[3-[(1,3-diethylpyrazol-5-yl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine has a molecular weight of 293.45 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(1,3-diethylpyrazol-5-yl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 114534494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).