4-methoxy-3-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide

C18H16N4O4 — CID 42031359

IUPAC4-methoxy-3-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
SMILESCOc1ccc(C(=O)NCc2cnn(-c3ccccc3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16N4O4/c1-26-17-8-7-14(9-16(17)22(24)25)18(23)19-10-13-11-20-21(12-13)15-5-3-2-4-6-15/h2-9,11-12H,10H2,1H3,(H,19,23)
InChIKeyKFWHDWXMXYRQMD-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.72
Rot. Bonds6

About 4-methoxy-3-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide

4-methoxy-3-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide (PubChem CID 42031359) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is 4-methoxy-3-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name4-methoxy-3-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
PubChem CID42031359
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name4-methoxy-3-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
SMILESCOc1ccc(C(=O)NCc2cnn(-c3ccccc3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16N4O4/c1-26-17-8-7-14(9-16(17)22(24)25)18(23)19-10-13-11-20-21(12-13)15-5-3-2-4-6-15/h2-9,11-12H,10H2,1H3,(H,19,23)
InChIKeyKFWHDWXMXYRQMD-UHFFFAOYSA-N
XLogP2.72
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.72
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-ethoxy-5-methoxy-2-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 42044515
4-methoxy-3-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 16962865
4-methoxy-N-[(3-methoxyphenyl)methyl]-3-nitrobenzamide
CID 7749788
N-[(3-carbamoylphenyl)methyl]-4-methoxy-3-nitrobenzamide
CID 32636593
4-methoxy-3-nitro-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19574736
(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 24617871
methyl 2-methoxy-5-[[[2-(1-phenylpyrazol-4-yl)acetyl]amino]methyl]benzoate
CID 51329846
N'-benzoyl-4-methoxy-3-nitrobenzohydrazide
CID 4570893
4-methoxy-3-nitro-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]benzamide
CID 55721166
4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 19329216
N-[(1-phenylpyrazol-4-yl)methyl]-4-pyrazol-1-ylbenzamide
CID 17483211
N-[2-(4-chloropyrazol-1-yl)ethyl]-4-methoxy-3-nitrobenzamide
CID 19283384

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide?
The IUPAC name of 4-methoxy-3-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide (CID 42031359) is 4-methoxy-3-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide.
What is the SMILES notation for 4-methoxy-3-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide?
The canonical SMILES for 4-methoxy-3-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide is COc1ccc(C(=O)NCc2cnn(-c3ccccc3)c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-3-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide?
The InChIKey is KFWHDWXMXYRQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4/c1-26-17-8-7-14(9-16(17)22(24)25)18(23)19-10-13-11-20-21(12-13)15-5-3-2-4-6-15/h2-9,11-12H,10H2,1H3,(H,19,23).
What are the key properties of 4-methoxy-3-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide?
4-methoxy-3-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide has a molecular weight of 352.35 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide is sourced from PubChem (CID 42031359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).