N-[[1-[(5,5-dimethyloxolan-2-yl)methyl]pyrazol-3-yl]methyl]propan-1-amine

C14H25N3O — CID 116524241

IUPACN-[[1-[(5,5-dimethyloxolan-2-yl)methyl]pyrazol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ccn(CC2CCC(C)(C)O2)n1
InChIInChI=1S/C14H25N3O/c1-4-8-15-10-12-6-9-17(16-12)11-13-5-7-14(2,3)18-13/h6,9,13,15H,4-5,7-8,10-11H2,1-3H3
InChIKeyLVFPCJHSFHPTDQ-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.34
Rot. Bonds6

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

N-[[1-[(5,5-dimethyloxolan-2-yl)methyl]pyrazol-3-yl]methyl]propan-1-amine (PubChem CID 116524241) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is N-[[1-[(5,5-dimethyloxolan-2-yl)methyl]pyrazol-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(5,5-dimethyloxolan-2-yl)methyl]pyrazol-3-yl]methyl]propan-1-amine
PubChem CID116524241
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC NameN-[[1-[(5,5-dimethyloxolan-2-yl)methyl]pyrazol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ccn(CC2CCC(C)(C)O2)n1
InChIInChI=1S/C14H25N3O/c1-4-8-15-10-12-6-9-17(16-12)11-13-5-7-14(2,3)18-13/h6,9,13,15H,4-5,7-8,10-11H2,1-3H3
InChIKeyLVFPCJHSFHPTDQ-UHFFFAOYSA-N
XLogP2.34
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.34
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-[[1-[(5,5-dimethyloxolan-2-yl)methyl]pyrazol-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(5,5-dimethyloxolan-2-yl)methyl]pyrazol-3-yl]methyl]propan-1-amine (CID 116524241) is N-[[1-[(5,5-dimethyloxolan-2-yl)methyl]pyrazol-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(5,5-dimethyloxolan-2-yl)methyl]pyrazol-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(5,5-dimethyloxolan-2-yl)methyl]pyrazol-3-yl]methyl]propan-1-amine is CCCNCc1ccn(CC2CCC(C)(C)O2)n1.
What is the InChIKey of N-[[1-[(5,5-dimethyloxolan-2-yl)methyl]pyrazol-3-yl]methyl]propan-1-amine?
The InChIKey is LVFPCJHSFHPTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O/c1-4-8-15-10-12-6-9-17(16-12)11-13-5-7-14(2,3)18-13/h6,9,13,15H,4-5,7-8,10-11H2,1-3H3.
What are the key properties of N-[[1-[(5,5-dimethyloxolan-2-yl)methyl]pyrazol-3-yl]methyl]propan-1-amine?
N-[[1-[(5,5-dimethyloxolan-2-yl)methyl]pyrazol-3-yl]methyl]propan-1-amine has a molecular weight of 251.37 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(5,5-dimethyloxolan-2-yl)methyl]pyrazol-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 116524241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).