N-[(1-ethylpyrazol-4-yl)methyl]-3-nitrobenzamide

C13H14N4O3 — CID 842454

IUPACN-[(1-ethylpyrazol-4-yl)methyl]-3-nitrobenzamide
SMILESCCn1cc(CNC(=O)c2cccc([N+](=O)[O-])c2)cn1
InChIInChI=1S/C13H14N4O3/c1-2-16-9-10(8-15-16)7-14-13(18)11-4-3-5-12(6-11)17(19)20/h3-6,8-9H,2,7H2,1H3,(H,14,18)
InChIKeyKQPHELBLWOMOPP-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.74
Rot. Bonds5

About N-[(1-ethylpyrazol-4-yl)methyl]-3-nitrobenzamide

N-[(1-ethylpyrazol-4-yl)methyl]-3-nitrobenzamide (PubChem CID 842454) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is N-[(1-ethylpyrazol-4-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(1-ethylpyrazol-4-yl)methyl]-3-nitrobenzamide
PubChem CID842454
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC NameN-[(1-ethylpyrazol-4-yl)methyl]-3-nitrobenzamide
SMILESCCn1cc(CNC(=O)c2cccc([N+](=O)[O-])c2)cn1
InChIInChI=1S/C13H14N4O3/c1-2-16-9-10(8-15-16)7-14-13(18)11-4-3-5-12(6-11)17(19)20/h3-6,8-9H,2,7H2,1H3,(H,14,18)
InChIKeyKQPHELBLWOMOPP-UHFFFAOYSA-N
XLogP1.74
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.74
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 N-[(1-ethylpyrazol-4-yl)methyl]-3-nitrobenzamide?
The IUPAC name of N-[(1-ethylpyrazol-4-yl)methyl]-3-nitrobenzamide (CID 842454) is N-[(1-ethylpyrazol-4-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for N-[(1-ethylpyrazol-4-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for N-[(1-ethylpyrazol-4-yl)methyl]-3-nitrobenzamide is CCn1cc(CNC(=O)c2cccc([N+](=O)[O-])c2)cn1.
What is the InChIKey of N-[(1-ethylpyrazol-4-yl)methyl]-3-nitrobenzamide?
The InChIKey is KQPHELBLWOMOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-2-16-9-10(8-15-16)7-14-13(18)11-4-3-5-12(6-11)17(19)20/h3-6,8-9H,2,7H2,1H3,(H,14,18).
What are the key properties of N-[(1-ethylpyrazol-4-yl)methyl]-3-nitrobenzamide?
N-[(1-ethylpyrazol-4-yl)methyl]-3-nitrobenzamide has a molecular weight of 274.28 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrazol-4-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 842454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).