N-[(2,5-dimethylpyrazol-3-yl)methyl]-4-nitrobenzamide

C13H14N4O3 — CID 19294436

IUPACN-[(2,5-dimethylpyrazol-3-yl)methyl]-4-nitrobenzamide
SMILESCc1cc(CNC(=O)c2ccc([N+](=O)[O-])cc2)n(C)n1
InChIInChI=1S/C13H14N4O3/c1-9-7-12(16(2)15-9)8-14-13(18)10-3-5-11(6-4-10)17(19)20/h3-7H,8H2,1-2H3,(H,14,18)
InChIKeyLMZIDWJKAYZBGG-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.57
Rot. Bonds4

About N-[(2,5-dimethylpyrazol-3-yl)methyl]-4-nitrobenzamide

N-[(2,5-dimethylpyrazol-3-yl)methyl]-4-nitrobenzamide (PubChem CID 19294436) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is N-[(2,5-dimethylpyrazol-3-yl)methyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(2,5-dimethylpyrazol-3-yl)methyl]-4-nitrobenzamide
PubChem CID19294436
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC NameN-[(2,5-dimethylpyrazol-3-yl)methyl]-4-nitrobenzamide
SMILESCc1cc(CNC(=O)c2ccc([N+](=O)[O-])cc2)n(C)n1
InChIInChI=1S/C13H14N4O3/c1-9-7-12(16(2)15-9)8-14-13(18)10-3-5-11(6-4-10)17(19)20/h3-7H,8H2,1-2H3,(H,14,18)
InChIKeyLMZIDWJKAYZBGG-UHFFFAOYSA-N
XLogP1.57
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.57
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

N-[(2,5-dimethylpyrazol-3-yl)methyl]-3,5-dinitrobenzamide
CID 19292730
N-[(2,5-dimethylpyrazol-3-yl)methyl]-4-methylbenzamide
CID 19294306
1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(4-nitrophenyl)thiourea
CID 19326850
N-[(2,5-dimethylpyrazol-3-yl)methyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19292744
N-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(2-hydroxyethylsulfamoyl)benzamide
CID 70773821
N-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 19294390
N-[(2,5-dimethylpyrazol-3-yl)methyl]quinoxaline-6-carboxamide
CID 74250263
N-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 74239674
N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methoxybenzamide
CID 19292722
N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-4-nitrobenzamide
CID 122322439
(E)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 19292693
N-[(2,5-dimethylpyrazol-3-yl)methyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19294335

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethylpyrazol-3-yl)methyl]-4-nitrobenzamide?
The IUPAC name of N-[(2,5-dimethylpyrazol-3-yl)methyl]-4-nitrobenzamide (CID 19294436) is N-[(2,5-dimethylpyrazol-3-yl)methyl]-4-nitrobenzamide.
What is the SMILES notation for N-[(2,5-dimethylpyrazol-3-yl)methyl]-4-nitrobenzamide?
The canonical SMILES for N-[(2,5-dimethylpyrazol-3-yl)methyl]-4-nitrobenzamide is Cc1cc(CNC(=O)c2ccc([N+](=O)[O-])cc2)n(C)n1.
What is the InChIKey of N-[(2,5-dimethylpyrazol-3-yl)methyl]-4-nitrobenzamide?
The InChIKey is LMZIDWJKAYZBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-9-7-12(16(2)15-9)8-14-13(18)10-3-5-11(6-4-10)17(19)20/h3-7H,8H2,1-2H3,(H,14,18).
What are the key properties of N-[(2,5-dimethylpyrazol-3-yl)methyl]-4-nitrobenzamide?
N-[(2,5-dimethylpyrazol-3-yl)methyl]-4-nitrobenzamide has a molecular weight of 274.28 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethylpyrazol-3-yl)methyl]-4-nitrobenzamide is sourced from PubChem (CID 19294436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).