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

C13H14N4O3 — CID 103856189

IUPAC3-methyl-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
SMILESCc1cccc(C(=O)NC(C)c2cn[nH]c2)c1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O3/c1-8-4-3-5-11(12(8)17(19)20)13(18)16-9(2)10-6-14-15-7-10/h3-7,9H,1-2H3,(H,14,15)(H,16,18)
InChIKeyHSLGLEDUNPFGBY-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.12
Rot. Bonds4

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

3-methyl-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide (PubChem CID 103856189) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-methyl-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-methyl-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
PubChem CID103856189
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name3-methyl-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
SMILESCc1cccc(C(=O)NC(C)c2cn[nH]c2)c1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O3/c1-8-4-3-5-11(12(8)17(19)20)13(18)16-9(2)10-6-14-15-7-10/h3-7,9H,1-2H3,(H,14,15)(H,16,18)
InChIKeyHSLGLEDUNPFGBY-UHFFFAOYSA-N
XLogP2.12
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-(methylamino)-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 106218033
3-methyl-2-nitro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 46597776
3-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856378
2-hydroxy-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103857029
2,3-difluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856738
2-fluoro-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 106211222
3-amino-2-chloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 114158286
2,5-difluoro-4-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856245
2-bromo-5-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856637
N-[1-(3-nitrophenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 54867729
N-[1-(1H-pyrazol-4-yl)ethyl]-1H-indole-7-carboxamide
CID 103856743
N-(1-chloropropan-2-yl)-3-methyl-2-nitrobenzamide
CID 114299682

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide?
The IUPAC name of 3-methyl-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide (CID 103856189) is 3-methyl-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide.
What is the SMILES notation for 3-methyl-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide?
The canonical SMILES for 3-methyl-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide is Cc1cccc(C(=O)NC(C)c2cn[nH]c2)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide?
The InChIKey is HSLGLEDUNPFGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-8-4-3-5-11(12(8)17(19)20)13(18)16-9(2)10-6-14-15-7-10/h3-7,9H,1-2H3,(H,14,15)(H,16,18).
What are the key properties of 3-methyl-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide?
3-methyl-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide has a molecular weight of 274.28 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide is sourced from PubChem (CID 103856189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).