N-[5-(5-tert-butyl-2-methylfuran-3-yl)-1H-pyrazol-3-yl]-4-nitrobenzamide

C19H20N4O4 — CID 3311423

IUPACN-[5-(5-tert-butyl-2-methylfuran-3-yl)-1H-pyrazol-3-yl]-4-nitrobenzamide
SMILESCc1oc(C(C)(C)C)cc1-c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)n[nH]1
InChIInChI=1S/C19H20N4O4/c1-11-14(9-16(27-11)19(2,3)4)15-10-17(22-21-15)20-18(24)12-5-7-13(8-6-12)23(25)26/h5-10H,1-4H3,(H2,20,21,22,24)
InChIKeyIYAZMQXEZOBAMN-UHFFFAOYSA-N
MW368.39 g/mol
LogP4.44
Rot. Bonds4

About N-[5-(5-tert-butyl-2-methylfuran-3-yl)-1H-pyrazol-3-yl]-4-nitrobenzamide

N-[5-(5-tert-butyl-2-methylfuran-3-yl)-1H-pyrazol-3-yl]-4-nitrobenzamide (PubChem CID 3311423) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is N-[5-(5-tert-butyl-2-methylfuran-3-yl)-1H-pyrazol-3-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[5-(5-tert-butyl-2-methylfuran-3-yl)-1H-pyrazol-3-yl]-4-nitrobenzamide
PubChem CID3311423
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC NameN-[5-(5-tert-butyl-2-methylfuran-3-yl)-1H-pyrazol-3-yl]-4-nitrobenzamide
SMILESCc1oc(C(C)(C)C)cc1-c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)n[nH]1
InChIInChI=1S/C19H20N4O4/c1-11-14(9-16(27-11)19(2,3)4)15-10-17(22-21-15)20-18(24)12-5-7-13(8-6-12)23(25)26/h5-10H,1-4H3,(H2,20,21,22,24)
InChIKeyIYAZMQXEZOBAMN-UHFFFAOYSA-N
XLogP4.44
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[5-(5-tert-butyl-2-methylfuran-3-yl)-1H-pyrazol-3-yl]-4-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-(5-tert-butyl-2-methylfuran-3-yl)-1H-pyrazol-3-yl]-4-nitrobenzamide?
The IUPAC name of N-[5-(5-tert-butyl-2-methylfuran-3-yl)-1H-pyrazol-3-yl]-4-nitrobenzamide (CID 3311423) is N-[5-(5-tert-butyl-2-methylfuran-3-yl)-1H-pyrazol-3-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[5-(5-tert-butyl-2-methylfuran-3-yl)-1H-pyrazol-3-yl]-4-nitrobenzamide?
The canonical SMILES for N-[5-(5-tert-butyl-2-methylfuran-3-yl)-1H-pyrazol-3-yl]-4-nitrobenzamide is Cc1oc(C(C)(C)C)cc1-c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)n[nH]1.
What is the InChIKey of N-[5-(5-tert-butyl-2-methylfuran-3-yl)-1H-pyrazol-3-yl]-4-nitrobenzamide?
The InChIKey is IYAZMQXEZOBAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4/c1-11-14(9-16(27-11)19(2,3)4)15-10-17(22-21-15)20-18(24)12-5-7-13(8-6-12)23(25)26/h5-10H,1-4H3,(H2,20,21,22,24).
What are the key properties of N-[5-(5-tert-butyl-2-methylfuran-3-yl)-1H-pyrazol-3-yl]-4-nitrobenzamide?
N-[5-(5-tert-butyl-2-methylfuran-3-yl)-1H-pyrazol-3-yl]-4-nitrobenzamide has a molecular weight of 368.39 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-tert-butyl-2-methylfuran-3-yl)-1H-pyrazol-3-yl]-4-nitrobenzamide is sourced from PubChem (CID 3311423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).