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

C13H14N4O4 — CID 19329216

IUPAC4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NCc2ccn(C)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O4/c1-16-6-5-10(15-16)8-14-13(18)9-3-4-12(21-2)11(7-9)17(19)20/h3-7H,8H2,1-2H3,(H,14,18)
InChIKeyYZJGENUBKUTTFY-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.27
Rot. Bonds5

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

4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide (PubChem CID 19329216) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
PubChem CID19329216
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NCc2ccn(C)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O4/c1-16-6-5-10(15-16)8-14-13(18)9-3-4-12(21-2)11(7-9)17(19)20/h3-7H,8H2,1-2H3,(H,14,18)
InChIKeyYZJGENUBKUTTFY-UHFFFAOYSA-N
XLogP1.27
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 19329175
4-hydrazinyl-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 82873656
3-hydrazinyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitrobenzamide
CID 82873539
3,4-dimethyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 19330914
N-[(4-bromothiophen-2-yl)methyl]-4-methoxy-3-nitrobenzamide
CID 60794569
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
4-methoxy-N-[(3-methoxyphenyl)methyl]-3-nitrobenzamide
CID 7749788
N-[(2R)-2-hydroxypropyl]-4-methoxy-3-nitrobenzamide
CID 83031412
4-methoxy-3-nitro-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19574736
N-[[5-(diethylsulfamoyl)thiophen-2-yl]methyl]-4-methoxy-3-nitrobenzamide
CID 18284337
N-[(3-carbamoylphenyl)methyl]-4-methoxy-3-nitrobenzamide
CID 32636593
4-methoxy-N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64996817

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide?
The IUPAC name of 4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide (CID 19329216) is 4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for 4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide is COc1ccc(C(=O)NCc2ccn(C)n2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide?
The InChIKey is YZJGENUBKUTTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-16-6-5-10(15-16)8-14-13(18)9-3-4-12(21-2)11(7-9)17(19)20/h3-7H,8H2,1-2H3,(H,14,18).
What are the key properties of 4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide?
4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide has a molecular weight of 290.28 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 19329216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).