N-[(5-nitrofuran-2-yl)methyl]-1-pyrazol-1-ylpropan-2-amine

C11H14N4O3 — CID 43791816

IUPACN-[(5-nitrofuran-2-yl)methyl]-1-pyrazol-1-ylpropan-2-amine
SMILESCC(Cn1cccn1)NCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C11H14N4O3/c1-9(8-14-6-2-5-13-14)12-7-10-3-4-11(18-10)15(16)17/h2-6,9,12H,7-8H2,1H3
InChIKeyFHBYUUPKVXQYDJ-UHFFFAOYSA-N
MW250.26 g/mol
LogP1.56
Rot. Bonds6

About N-[(5-nitrofuran-2-yl)methyl]-1-pyrazol-1-ylpropan-2-amine

N-[(5-nitrofuran-2-yl)methyl]-1-pyrazol-1-ylpropan-2-amine (PubChem CID 43791816) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is N-[(5-nitrofuran-2-yl)methyl]-1-pyrazol-1-ylpropan-2-amine.

Molecular Properties

Compound NameN-[(5-nitrofuran-2-yl)methyl]-1-pyrazol-1-ylpropan-2-amine
PubChem CID43791816
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC NameN-[(5-nitrofuran-2-yl)methyl]-1-pyrazol-1-ylpropan-2-amine
SMILESCC(Cn1cccn1)NCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C11H14N4O3/c1-9(8-14-6-2-5-13-14)12-7-10-3-4-11(18-10)15(16)17/h2-6,9,12H,7-8H2,1H3
InChIKeyFHBYUUPKVXQYDJ-UHFFFAOYSA-N
XLogP1.56
TPSA86.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-nitrofuran-2-yl)methyl]-1-pyrazol-1-ylpropan-2-amine?
The IUPAC name of N-[(5-nitrofuran-2-yl)methyl]-1-pyrazol-1-ylpropan-2-amine (CID 43791816) is N-[(5-nitrofuran-2-yl)methyl]-1-pyrazol-1-ylpropan-2-amine.
What is the SMILES notation for N-[(5-nitrofuran-2-yl)methyl]-1-pyrazol-1-ylpropan-2-amine?
The canonical SMILES for N-[(5-nitrofuran-2-yl)methyl]-1-pyrazol-1-ylpropan-2-amine is CC(Cn1cccn1)NCc1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-[(5-nitrofuran-2-yl)methyl]-1-pyrazol-1-ylpropan-2-amine?
The InChIKey is FHBYUUPKVXQYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-9(8-14-6-2-5-13-14)12-7-10-3-4-11(18-10)15(16)17/h2-6,9,12H,7-8H2,1H3.
What are the key properties of N-[(5-nitrofuran-2-yl)methyl]-1-pyrazol-1-ylpropan-2-amine?
N-[(5-nitrofuran-2-yl)methyl]-1-pyrazol-1-ylpropan-2-amine has a molecular weight of 250.26 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-nitrofuran-2-yl)methyl]-1-pyrazol-1-ylpropan-2-amine is sourced from PubChem (CID 43791816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).