1-ethyl-N-[(5-nitrofuran-2-yl)methyl]pyrazol-4-amine

C10H12N4O3 — CID 43776965

IUPAC1-ethyl-N-[(5-nitrofuran-2-yl)methyl]pyrazol-4-amine
SMILESCCn1cc(NCc2ccc([N+](=O)[O-])o2)cn1
InChIInChI=1S/C10H12N4O3/c1-2-13-7-8(5-12-13)11-6-9-3-4-10(17-9)14(15)16/h3-5,7,11H,2,6H2,1H3
InChIKeyRAJIBQJDVOPILP-UHFFFAOYSA-N
MW236.23 g/mol
LogP2.02
Rot. Bonds5

About 1-ethyl-N-[(5-nitrofuran-2-yl)methyl]pyrazol-4-amine

1-ethyl-N-[(5-nitrofuran-2-yl)methyl]pyrazol-4-amine (PubChem CID 43776965) has the molecular formula C10H12N4O3 and a molecular weight of 236.23 g/mol. Its IUPAC name is 1-ethyl-N-[(5-nitrofuran-2-yl)methyl]pyrazol-4-amine.

Molecular Properties

Compound Name1-ethyl-N-[(5-nitrofuran-2-yl)methyl]pyrazol-4-amine
PubChem CID43776965
Molecular FormulaC10H12N4O3
Molecular Weight236.23 g/mol
Exact Mass236.09
IUPAC Name1-ethyl-N-[(5-nitrofuran-2-yl)methyl]pyrazol-4-amine
SMILESCCn1cc(NCc2ccc([N+](=O)[O-])o2)cn1
InChIInChI=1S/C10H12N4O3/c1-2-13-7-8(5-12-13)11-6-9-3-4-10(17-9)14(15)16/h3-5,7,11H,2,6H2,1H3
InChIKeyRAJIBQJDVOPILP-UHFFFAOYSA-N
XLogP2.02
TPSA86.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 52.02
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 1-ethyl-N-[(5-nitrofuran-2-yl)methyl]pyrazol-4-amine?
The IUPAC name of 1-ethyl-N-[(5-nitrofuran-2-yl)methyl]pyrazol-4-amine (CID 43776965) is 1-ethyl-N-[(5-nitrofuran-2-yl)methyl]pyrazol-4-amine.
What is the SMILES notation for 1-ethyl-N-[(5-nitrofuran-2-yl)methyl]pyrazol-4-amine?
The canonical SMILES for 1-ethyl-N-[(5-nitrofuran-2-yl)methyl]pyrazol-4-amine is CCn1cc(NCc2ccc([N+](=O)[O-])o2)cn1.
What is the InChIKey of 1-ethyl-N-[(5-nitrofuran-2-yl)methyl]pyrazol-4-amine?
The InChIKey is RAJIBQJDVOPILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3/c1-2-13-7-8(5-12-13)11-6-9-3-4-10(17-9)14(15)16/h3-5,7,11H,2,6H2,1H3.
What are the key properties of 1-ethyl-N-[(5-nitrofuran-2-yl)methyl]pyrazol-4-amine?
1-ethyl-N-[(5-nitrofuran-2-yl)methyl]pyrazol-4-amine has a molecular weight of 236.23 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(5-nitrofuran-2-yl)methyl]pyrazol-4-amine is sourced from PubChem (CID 43776965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).