N-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-pyrazol-1-ylpropan-1-amine

C12H19N3O — CID 115674376

IUPACN-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-pyrazol-1-ylpropan-1-amine
SMILESC1=C(CNCCCn2cccn2)COCC1
InChIInChI=1S/C12H19N3O/c1-4-12(11-16-9-1)10-13-5-2-7-15-8-3-6-14-15/h3-4,6,8,13H,1-2,5,7,9-11H2
InChIKeyMIMNUVVXGCEROH-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.21
Rot. Bonds6

About N-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-pyrazol-1-ylpropan-1-amine

N-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-pyrazol-1-ylpropan-1-amine (PubChem CID 115674376) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is N-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-pyrazol-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-pyrazol-1-ylpropan-1-amine
PubChem CID115674376
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC NameN-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-pyrazol-1-ylpropan-1-amine
SMILESC1=C(CNCCCn2cccn2)COCC1
InChIInChI=1S/C12H19N3O/c1-4-12(11-16-9-1)10-13-5-2-7-15-8-3-6-14-15/h3-4,6,8,13H,1-2,5,7,9-11H2
InChIKeyMIMNUVVXGCEROH-UHFFFAOYSA-N
XLogP1.21
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-pyrazol-1-ylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-pyrazol-1-ylpropan-1-amine?
The IUPAC name of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-pyrazol-1-ylpropan-1-amine (CID 115674376) is N-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-pyrazol-1-ylpropan-1-amine.
What is the SMILES notation for N-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-pyrazol-1-ylpropan-1-amine?
The canonical SMILES for N-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-pyrazol-1-ylpropan-1-amine is C1=C(CNCCCn2cccn2)COCC1.
What is the InChIKey of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-pyrazol-1-ylpropan-1-amine?
The InChIKey is MIMNUVVXGCEROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-4-12(11-16-9-1)10-13-5-2-7-15-8-3-6-14-15/h3-4,6,8,13H,1-2,5,7,9-11H2.
What are the key properties of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-pyrazol-1-ylpropan-1-amine?
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-pyrazol-1-ylpropan-1-amine has a molecular weight of 221.30 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-pyrazol-1-ylpropan-1-amine is sourced from PubChem (CID 115674376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).