N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide

C26H24N4O5 — CID 24548719

IUPACN-[(1,3-diphenylpyrazol-4-yl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
SMILESCCOc1cc(C(=O)NCc2cn(-c3ccccc3)nc2-c2ccccc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C26H24N4O5/c1-3-35-24-14-21(22(30(32)33)15-23(24)34-2)26(31)27-16-19-17-29(20-12-8-5-9-13-20)28-25(19)18-10-6-4-7-11-18/h4-15,17H,3,16H2,1-2H3,(H,27,31)
InChIKeyQEHAMAUVGPXAFW-UHFFFAOYSA-N
MW472.50 g/mol
LogP4.78
Rot. Bonds9

About N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide

N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide (PubChem CID 24548719) has the molecular formula C26H24N4O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(1,3-diphenylpyrazol-4-yl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
PubChem CID24548719
Molecular FormulaC26H24N4O5
Molecular Weight472.50 g/mol
Exact Mass472.17
IUPAC NameN-[(1,3-diphenylpyrazol-4-yl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
SMILESCCOc1cc(C(=O)NCc2cn(-c3ccccc3)nc2-c2ccccc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C26H24N4O5/c1-3-35-24-14-21(22(30(32)33)15-23(24)34-2)26(31)27-16-19-17-29(20-12-8-5-9-13-20)28-25(19)18-10-6-4-7-11-18/h4-15,17H,3,16H2,1-2H3,(H,27,31)
InChIKeyQEHAMAUVGPXAFW-UHFFFAOYSA-N
XLogP4.78
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-ethoxy-5-methoxy-2-nitro-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 34584460
N-(2-amino-2-phenylethyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 119527730
5-ethoxy-N-[(3-ethoxyphenyl)methyl]-4-methoxy-2-nitrobenzamide
CID 55745361
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 55706298
N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2-nitrobenzamide
CID 24516164
4-ethoxy-5-methoxy-2-nitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 30885156
N-benzyl-5-methoxy-2-nitro-4-phenylmethoxybenzamide
CID 139213694
N-[(3-chlorophenyl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 9402079
5-ethoxy-4-methoxy-N-[(6-methoxy-3-pyridinyl)methyl]-2-nitrobenzamide
CID 16962072
4-ethoxy-5-methoxy-2-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 55638800
5-methoxy-4-(methoxymethoxy)-2-nitro-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]benzamide
CID 91648292

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide?
The IUPAC name of N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide (CID 24548719) is N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide.
What is the SMILES notation for N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide?
The canonical SMILES for N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide is CCOc1cc(C(=O)NCc2cn(-c3ccccc3)nc2-c2ccccc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide?
The InChIKey is QEHAMAUVGPXAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5/c1-3-35-24-14-21(22(30(32)33)15-23(24)34-2)26(31)27-16-19-17-29(20-12-8-5-9-13-20)28-25(19)18-10-6-4-7-11-18/h4-15,17H,3,16H2,1-2H3,(H,27,31).
What are the key properties of N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide?
N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide has a molecular weight of 472.50 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide is sourced from PubChem (CID 24548719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).