3-(1-methylpyrazol-3-yl)-5-nitrofuran-2-carboxamide

C9H8N4O4 — CID 175705202

IUPAC3-(1-methylpyrazol-3-yl)-5-nitrofuran-2-carboxamide
SMILESCn1ccc(-c2cc([N+](=O)[O-])oc2C(N)=O)n1
InChIInChI=1S/C9H8N4O4/c1-12-3-2-6(11-12)5-4-7(13(15)16)17-8(5)9(10)14/h2-4H,1H3,(H2,10,14)
InChIKeyAJMAXPSCLYHVMS-UHFFFAOYSA-N
MW236.19 g/mol
LogP0.69
Rot. Bonds3

About 3-(1-methylpyrazol-3-yl)-5-nitrofuran-2-carboxamide

3-(1-methylpyrazol-3-yl)-5-nitrofuran-2-carboxamide (PubChem CID 175705202) has the molecular formula C9H8N4O4 and a molecular weight of 236.19 g/mol. Its IUPAC name is 3-(1-methylpyrazol-3-yl)-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound Name3-(1-methylpyrazol-3-yl)-5-nitrofuran-2-carboxamide
PubChem CID175705202
Molecular FormulaC9H8N4O4
Molecular Weight236.19 g/mol
Exact Mass236.05
IUPAC Name3-(1-methylpyrazol-3-yl)-5-nitrofuran-2-carboxamide
SMILESCn1ccc(-c2cc([N+](=O)[O-])oc2C(N)=O)n1
InChIInChI=1S/C9H8N4O4/c1-12-3-2-6(11-12)5-4-7(13(15)16)17-8(5)9(10)14/h2-4H,1H3,(H2,10,14)
InChIKeyAJMAXPSCLYHVMS-UHFFFAOYSA-N
XLogP0.69
TPSA117.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 50.69
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 3-(1-methylpyrazol-3-yl)-5-nitrofuran-2-carboxamide?
The IUPAC name of 3-(1-methylpyrazol-3-yl)-5-nitrofuran-2-carboxamide (CID 175705202) is 3-(1-methylpyrazol-3-yl)-5-nitrofuran-2-carboxamide.
What is the SMILES notation for 3-(1-methylpyrazol-3-yl)-5-nitrofuran-2-carboxamide?
The canonical SMILES for 3-(1-methylpyrazol-3-yl)-5-nitrofuran-2-carboxamide is Cn1ccc(-c2cc([N+](=O)[O-])oc2C(N)=O)n1.
What is the InChIKey of 3-(1-methylpyrazol-3-yl)-5-nitrofuran-2-carboxamide?
The InChIKey is AJMAXPSCLYHVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O4/c1-12-3-2-6(11-12)5-4-7(13(15)16)17-8(5)9(10)14/h2-4H,1H3,(H2,10,14).
What are the key properties of 3-(1-methylpyrazol-3-yl)-5-nitrofuran-2-carboxamide?
3-(1-methylpyrazol-3-yl)-5-nitrofuran-2-carboxamide has a molecular weight of 236.19 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-3-yl)-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 175705202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).