N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide

C21H23F3N6O5 — CID 19524372

IUPACN-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCCOc1ccc(Cn2cc(NC(=O)Cn3nc(C(F)(F)F)c([N+](=O)[O-])c3C)cn2)cc1OCC
InChIInChI=1S/C21H23F3N6O5/c1-4-34-16-7-6-14(8-17(16)35-5-2)10-28-11-15(9-25-28)26-18(31)12-29-13(3)19(30(32)33)20(27-29)21(22,23)24/h6-9,11H,4-5,10,12H2,1-3H3,(H,26,31)
InChIKeyXUHUJCPQGUHVOR-UHFFFAOYSA-N
MW496.45 g/mol
LogP3.80
Rot. Bonds10

About N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 19524372) has the molecular formula C21H23F3N6O5 and a molecular weight of 496.45 g/mol. Its IUPAC name is N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID19524372
Molecular FormulaC21H23F3N6O5
Molecular Weight496.45 g/mol
Exact Mass496.17
IUPAC NameN-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCCOc1ccc(Cn2cc(NC(=O)Cn3nc(C(F)(F)F)c([N+](=O)[O-])c3C)cn2)cc1OCC
InChIInChI=1S/C21H23F3N6O5/c1-4-34-16-7-6-14(8-17(16)35-5-2)10-28-11-15(9-25-28)26-18(31)12-29-13(3)19(30(32)33)20(27-29)21(22,23)24/h6-9,11H,4-5,10,12H2,1-3H3,(H,26,31)
InChIKeyXUHUJCPQGUHVOR-UHFFFAOYSA-N
XLogP3.80
TPSA126.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.45
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide 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-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19480779
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19519338
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide
CID 19529260
N-(1-benzylpyrazol-4-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19395788
N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19524376
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide
CID 19523174
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide
CID 19515876
4-chloro-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-nitrobenzamide
CID 19338598
N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide
CID 19552136
3-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]propanamide
CID 19544108
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(3,4-diethoxyphenyl)methyl]acetamide
CID 19523413
2-(5-methyl-4-nitropyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide
CID 19522577

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 19524372) is N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide is CCOc1ccc(Cn2cc(NC(=O)Cn3nc(C(F)(F)F)c([N+](=O)[O-])c3C)cn2)cc1OCC.
What is the InChIKey of N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is XUHUJCPQGUHVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O5/c1-4-34-16-7-6-14(8-17(16)35-5-2)10-28-11-15(9-25-28)26-18(31)12-29-13(3)19(30(32)33)20(27-29)21(22,23)24/h6-9,11H,4-5,10,12H2,1-3H3,(H,26,31).
What are the key properties of N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 496.45 g/mol, XLogP of 3.80, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 19524372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).