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

C9H10N4O3 — CID 43776632

IUPAC1-methyl-N-[(5-nitrofuran-2-yl)methyl]pyrazol-4-amine
SMILESCn1cc(NCc2ccc([N+](=O)[O-])o2)cn1
InChIInChI=1S/C9H10N4O3/c1-12-6-7(4-11-12)10-5-8-2-3-9(16-8)13(14)15/h2-4,6,10H,5H2,1H3
InChIKeySOSWISAEQKQLHO-UHFFFAOYSA-N
MW222.20 g/mol
LogP1.53
Rot. Bonds4

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

1-methyl-N-[(5-nitrofuran-2-yl)methyl]pyrazol-4-amine (PubChem CID 43776632) has the molecular formula C9H10N4O3 and a molecular weight of 222.20 g/mol. Its IUPAC name is 1-methyl-N-[(5-nitrofuran-2-yl)methyl]pyrazol-4-amine.

Molecular Properties

Compound Name1-methyl-N-[(5-nitrofuran-2-yl)methyl]pyrazol-4-amine
PubChem CID43776632
Molecular FormulaC9H10N4O3
Molecular Weight222.20 g/mol
Exact Mass222.08
IUPAC Name1-methyl-N-[(5-nitrofuran-2-yl)methyl]pyrazol-4-amine
SMILESCn1cc(NCc2ccc([N+](=O)[O-])o2)cn1
InChIInChI=1S/C9H10N4O3/c1-12-6-7(4-11-12)10-5-8-2-3-9(16-8)13(14)15/h2-4,6,10H,5H2,1H3
InChIKeySOSWISAEQKQLHO-UHFFFAOYSA-N
XLogP1.53
TPSA86.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.53
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-methyl-N-[(5-nitrofuran-2-yl)methyl]pyrazol-4-amine?
The IUPAC name of 1-methyl-N-[(5-nitrofuran-2-yl)methyl]pyrazol-4-amine (CID 43776632) is 1-methyl-N-[(5-nitrofuran-2-yl)methyl]pyrazol-4-amine.
What is the SMILES notation for 1-methyl-N-[(5-nitrofuran-2-yl)methyl]pyrazol-4-amine?
The canonical SMILES for 1-methyl-N-[(5-nitrofuran-2-yl)methyl]pyrazol-4-amine is Cn1cc(NCc2ccc([N+](=O)[O-])o2)cn1.
What is the InChIKey of 1-methyl-N-[(5-nitrofuran-2-yl)methyl]pyrazol-4-amine?
The InChIKey is SOSWISAEQKQLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O3/c1-12-6-7(4-11-12)10-5-8-2-3-9(16-8)13(14)15/h2-4,6,10H,5H2,1H3.
What are the key properties of 1-methyl-N-[(5-nitrofuran-2-yl)methyl]pyrazol-4-amine?
1-methyl-N-[(5-nitrofuran-2-yl)methyl]pyrazol-4-amine has a molecular weight of 222.20 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(5-nitrofuran-2-yl)methyl]pyrazol-4-amine is sourced from PubChem (CID 43776632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).