N-(1-benzyl-3-tert-butylpyrazol-5-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide

C24H28N4O5 — CID 55555243

IUPACN-(1-benzyl-3-tert-butylpyrazol-5-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide
SMILESCCOc1cc(C(=O)Nc2cc(C(C)(C)C)nn2Cc2ccccc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C24H28N4O5/c1-6-33-20-12-17(18(28(30)31)13-19(20)32-5)23(29)25-22-14-21(24(2,3)4)26-27(22)15-16-10-8-7-9-11-16/h7-14H,6,15H2,1-5H3,(H,25,29)
InChIKeyPHPSNMNNFOTNCG-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.80
Rot. Bonds8

About N-(1-benzyl-3-tert-butylpyrazol-5-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide

N-(1-benzyl-3-tert-butylpyrazol-5-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide (PubChem CID 55555243) has the molecular formula C24H28N4O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is N-(1-benzyl-3-tert-butylpyrazol-5-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-(1-benzyl-3-tert-butylpyrazol-5-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide
PubChem CID55555243
Molecular FormulaC24H28N4O5
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC NameN-(1-benzyl-3-tert-butylpyrazol-5-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide
SMILESCCOc1cc(C(=O)Nc2cc(C(C)(C)C)nn2Cc2ccccc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C24H28N4O5/c1-6-33-20-12-17(18(28(30)31)13-19(20)32-5)23(29)25-22-14-21(24(2,3)4)26-27(22)15-16-10-8-7-9-11-16/h7-14H,6,15H2,1-5H3,(H,25,29)
InChIKeyPHPSNMNNFOTNCG-UHFFFAOYSA-N
XLogP4.80
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.80
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'}

Analyze N-(1-benzyl-3-tert-butylpyrazol-5-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-benzyl-5-methylpyrazol-3-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 55551943
N-(2-benzyl-5-methylpyrazol-3-yl)-4-ethoxy-3-nitrobenzamide
CID 51112941
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 18203888
4-(2-amino-2-oxoethoxy)-N-(1-benzyl-3-tert-butylpyrazol-5-yl)-3,5-dimethoxybenzamide
CID 52564102
N-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 55633974
N-(3,4-dichlorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 26719659
N-[(3-chlorophenyl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 9402079
N-(5-chloro-2-pyridinyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 34136931
N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 55519908
5-ethoxy-N-[(3-ethoxyphenyl)methyl]-4-methoxy-2-nitrobenzamide
CID 55745361
4-ethoxy-5-methoxy-2-nitro-N-(1-phenylethyl)benzamide
CID 51217068
5-ethoxy-4-methoxy-2-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 34049444

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-3-tert-butylpyrazol-5-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide?
The IUPAC name of N-(1-benzyl-3-tert-butylpyrazol-5-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide (CID 55555243) is N-(1-benzyl-3-tert-butylpyrazol-5-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide.
What is the SMILES notation for N-(1-benzyl-3-tert-butylpyrazol-5-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide?
The canonical SMILES for N-(1-benzyl-3-tert-butylpyrazol-5-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide is CCOc1cc(C(=O)Nc2cc(C(C)(C)C)nn2Cc2ccccc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-(1-benzyl-3-tert-butylpyrazol-5-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide?
The InChIKey is PHPSNMNNFOTNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5/c1-6-33-20-12-17(18(28(30)31)13-19(20)32-5)23(29)25-22-14-21(24(2,3)4)26-27(22)15-16-10-8-7-9-11-16/h7-14H,6,15H2,1-5H3,(H,25,29).
What are the key properties of N-(1-benzyl-3-tert-butylpyrazol-5-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide?
N-(1-benzyl-3-tert-butylpyrazol-5-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide has a molecular weight of 452.51 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-3-tert-butylpyrazol-5-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide is sourced from PubChem (CID 55555243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).