4-ethoxy-5-methoxy-2-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide

C20H20N4O5 — CID 42044515

IUPAC4-ethoxy-5-methoxy-2-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)NCc2cnn(-c3ccccc3)c2)cc1OC
InChIInChI=1S/C20H20N4O5/c1-3-29-19-10-17(24(26)27)16(9-18(19)28-2)20(25)21-11-14-12-22-23(13-14)15-7-5-4-6-8-15/h4-10,12-13H,3,11H2,1-2H3,(H,21,25)
InChIKeyUMQNMXLNATXZFU-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.12
Rot. Bonds8

About 4-ethoxy-5-methoxy-2-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide

4-ethoxy-5-methoxy-2-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide (PubChem CID 42044515) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is 4-ethoxy-5-methoxy-2-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name4-ethoxy-5-methoxy-2-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
PubChem CID42044515
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name4-ethoxy-5-methoxy-2-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)NCc2cnn(-c3ccccc3)c2)cc1OC
InChIInChI=1S/C20H20N4O5/c1-3-29-19-10-17(24(26)27)16(9-18(19)28-2)20(25)21-11-14-12-22-23(13-14)15-7-5-4-6-8-15/h4-10,12-13H,3,11H2,1-2H3,(H,21,25)
InChIKeyUMQNMXLNATXZFU-UHFFFAOYSA-N
XLogP3.12
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.12
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

N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 24548719
4-methoxy-3-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 42031359
5-ethoxy-4-methoxy-N-[(6-methoxy-3-pyridinyl)methyl]-2-nitrobenzamide
CID 16962072
5-ethoxy-N-[(3-ethoxyphenyl)methyl]-4-methoxy-2-nitrobenzamide
CID 55745361
4-ethoxy-5-methoxy-N-[(2-methoxy-4-pyridinyl)methyl]-2-nitrobenzamide
CID 55539218
4-ethoxy-5-methoxy-2-nitro-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 34584460
N-(4,5-diethoxy-2-nitrophenyl)-2-(1-phenylpyrazol-4-yl)acetamide
CID 78839667
N-benzyl-5-methoxy-2-nitro-4-phenylmethoxybenzamide
CID 139213694
N-[(3-chlorophenyl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 9402079
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 26953131
N-(2-amino-2-phenylethyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 119527730
4-ethoxy-5-methoxy-2-nitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 30885156

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-5-methoxy-2-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide?
The IUPAC name of 4-ethoxy-5-methoxy-2-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide (CID 42044515) is 4-ethoxy-5-methoxy-2-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide.
What is the SMILES notation for 4-ethoxy-5-methoxy-2-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide?
The canonical SMILES for 4-ethoxy-5-methoxy-2-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide is CCOc1cc([N+](=O)[O-])c(C(=O)NCc2cnn(-c3ccccc3)c2)cc1OC.
What is the InChIKey of 4-ethoxy-5-methoxy-2-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide?
The InChIKey is UMQNMXLNATXZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5/c1-3-29-19-10-17(24(26)27)16(9-18(19)28-2)20(25)21-11-14-12-22-23(13-14)15-7-5-4-6-8-15/h4-10,12-13H,3,11H2,1-2H3,(H,21,25).
What are the key properties of 4-ethoxy-5-methoxy-2-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide?
4-ethoxy-5-methoxy-2-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide has a molecular weight of 396.40 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5-methoxy-2-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide is sourced from PubChem (CID 42044515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).