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

C17H27N3O — CID 82699299

IUPACN-[[5-[(3,5-diethylpyrazol-1-yl)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine
SMILESCCCNCc1oc(Cn2nc(CC)cc2CC)cc1C
InChIInChI=1S/C17H27N3O/c1-5-8-18-11-17-13(4)9-16(21-17)12-20-15(7-3)10-14(6-2)19-20/h9-10,18H,5-8,11-12H2,1-4H3
InChIKeyPHXDSAWKBFHEOV-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.46
Rot. Bonds8

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

N-[[5-[(3,5-diethylpyrazol-1-yl)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine (PubChem CID 82699299) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is N-[[5-[(3,5-diethylpyrazol-1-yl)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-[(3,5-diethylpyrazol-1-yl)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine
PubChem CID82699299
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC NameN-[[5-[(3,5-diethylpyrazol-1-yl)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine
SMILESCCCNCc1oc(Cn2nc(CC)cc2CC)cc1C
InChIInChI=1S/C17H27N3O/c1-5-8-18-11-17-13(4)9-16(21-17)12-20-15(7-3)10-14(6-2)19-20/h9-10,18H,5-8,11-12H2,1-4H3
InChIKeyPHXDSAWKBFHEOV-UHFFFAOYSA-N
XLogP3.46
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.46
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-[[5-[(3,5-diethylpyrazol-1-yl)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-[(3,5-diethylpyrazol-1-yl)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine (CID 82699299) is N-[[5-[(3,5-diethylpyrazol-1-yl)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-[(3,5-diethylpyrazol-1-yl)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-[(3,5-diethylpyrazol-1-yl)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine is CCCNCc1oc(Cn2nc(CC)cc2CC)cc1C.
What is the InChIKey of N-[[5-[(3,5-diethylpyrazol-1-yl)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine?
The InChIKey is PHXDSAWKBFHEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-5-8-18-11-17-13(4)9-16(21-17)12-20-15(7-3)10-14(6-2)19-20/h9-10,18H,5-8,11-12H2,1-4H3.
What are the key properties of N-[[5-[(3,5-diethylpyrazol-1-yl)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine?
N-[[5-[(3,5-diethylpyrazol-1-yl)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine has a molecular weight of 289.42 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(3,5-diethylpyrazol-1-yl)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 82699299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).