3,4-dimethyl-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide

C14H16N4O3 — CID 19281829

IUPAC3,4-dimethyl-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
SMILESCc1ccc(C(=O)NCCn2cc([N+](=O)[O-])cn2)cc1C
InChIInChI=1S/C14H16N4O3/c1-10-3-4-12(7-11(10)2)14(19)15-5-6-17-9-13(8-16-17)18(20)21/h3-4,7-9H,5-6H2,1-2H3,(H,15,19)
InChIKeyFNXPBCLMCRUSPH-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.84
Rot. Bonds5

About 3,4-dimethyl-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide

3,4-dimethyl-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide (PubChem CID 19281829) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 3,4-dimethyl-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
PubChem CID19281829
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name3,4-dimethyl-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
SMILESCc1ccc(C(=O)NCCn2cc([N+](=O)[O-])cn2)cc1C
InChIInChI=1S/C14H16N4O3/c1-10-3-4-12(7-11(10)2)14(19)15-5-6-17-9-13(8-16-17)18(20)21/h3-4,7-9H,5-6H2,1-2H3,(H,15,19)
InChIKeyFNXPBCLMCRUSPH-UHFFFAOYSA-N
XLogP1.84
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.84
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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Related Compounds

4-methoxy-3-nitro-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19574736
4-chloro-3-nitro-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281902
N-[2-(4-nitropyrazol-1-yl)ethyl]-4-phenylbenzamide
CID 19281844
N-[2-(4-chloropyrazol-1-yl)ethyl]-3,4-dimethylbenzamide
CID 19283527
3-cyano-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281842
N-[3-(4-methylpyrazol-1-yl)propyl]-3-nitrobenzamide
CID 19327965
N-[2-(4-chloropyrazol-1-yl)ethyl]-4-methoxy-3-nitrobenzamide
CID 19283384
3-[(4-ethoxyphenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19574757
N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
CID 19574724
N-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]-4-nitrobenzamide
CID 121121235
4-chloro-N-[2-(4-nitropyrazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 19574664
2-(4-chloropyrazol-1-yl)-2-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide
CID 19281860

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide?
The IUPAC name of 3,4-dimethyl-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide (CID 19281829) is 3,4-dimethyl-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide.
What is the SMILES notation for 3,4-dimethyl-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide?
The canonical SMILES for 3,4-dimethyl-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide is Cc1ccc(C(=O)NCCn2cc([N+](=O)[O-])cn2)cc1C.
What is the InChIKey of 3,4-dimethyl-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide?
The InChIKey is FNXPBCLMCRUSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-10-3-4-12(7-11(10)2)14(19)15-5-6-17-9-13(8-16-17)18(20)21/h3-4,7-9H,5-6H2,1-2H3,(H,15,19).
What are the key properties of 3,4-dimethyl-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide?
3,4-dimethyl-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide has a molecular weight of 288.31 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide is sourced from PubChem (CID 19281829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).