4-methyl-3-nitro-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide

C19H18N4O3 — CID 41412921

IUPAC4-methyl-3-nitro-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide
SMILESCc1ccc(C(=O)NCCc2ccc(-n3cccn3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18N4O3/c1-14-3-6-16(13-18(14)23(25)26)19(24)20-11-9-15-4-7-17(8-5-15)22-12-2-10-21-22/h2-8,10,12-13H,9,11H2,1H3,(H,20,24)
InChIKeyARUYWSJPNDLNHS-UHFFFAOYSA-N
MW350.38 g/mol
LogP3.06
Rot. Bonds6

About 4-methyl-3-nitro-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide

4-methyl-3-nitro-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide (PubChem CID 41412921) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide
PubChem CID41412921
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name4-methyl-3-nitro-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide
SMILESCc1ccc(C(=O)NCCc2ccc(-n3cccn3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18N4O3/c1-14-3-6-16(13-18(14)23(25)26)19(24)20-11-9-15-4-7-17(8-5-15)22-12-2-10-21-22/h2-8,10,12-13H,9,11H2,1H3,(H,20,24)
InChIKeyARUYWSJPNDLNHS-UHFFFAOYSA-N
XLogP3.06
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide?
The IUPAC name of 4-methyl-3-nitro-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide (CID 41412921) is 4-methyl-3-nitro-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide.
What is the SMILES notation for 4-methyl-3-nitro-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide?
The canonical SMILES for 4-methyl-3-nitro-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide is Cc1ccc(C(=O)NCCc2ccc(-n3cccn3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide?
The InChIKey is ARUYWSJPNDLNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-14-3-6-16(13-18(14)23(25)26)19(24)20-11-9-15-4-7-17(8-5-15)22-12-2-10-21-22/h2-8,10,12-13H,9,11H2,1H3,(H,20,24).
What are the key properties of 4-methyl-3-nitro-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide?
4-methyl-3-nitro-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide has a molecular weight of 350.38 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide is sourced from PubChem (CID 41412921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).