N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitrophenoxy)acetamide

C21H21FN4O4 — CID 2970404

IUPACN-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
SMILESCc1cc(OCC(=O)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H21FN4O4/c1-13-10-18(8-9-19(13)26(28)29)30-12-20(27)23-21-14(2)24-25(15(21)3)11-16-4-6-17(22)7-5-16/h4-10H,11-12H2,1-3H3,(H,23,27)
InChIKeyLKPRIENWEMAHMA-UHFFFAOYSA-N
MW412.42 g/mol
LogP3.92
Rot. Bonds7

About N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitrophenoxy)acetamide

N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitrophenoxy)acetamide (PubChem CID 2970404) has the molecular formula C21H21FN4O4 and a molecular weight of 412.42 g/mol. Its IUPAC name is N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
PubChem CID2970404
Molecular FormulaC21H21FN4O4
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC NameN-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
SMILESCc1cc(OCC(=O)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H21FN4O4/c1-13-10-18(8-9-19(13)26(28)29)30-12-20(27)23-21-14(2)24-25(15(21)3)11-16-4-6-17(22)7-5-16/h4-10H,11-12H2,1-3H3,(H,23,27)
InChIKeyLKPRIENWEMAHMA-UHFFFAOYSA-N
XLogP3.92
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 53.92
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'}

Analyze N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitrophenoxy)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-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19411929
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135733110
2-(5-fluoro-2-nitrophenoxy)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 7701837
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-naphthalen-2-yloxyacetamide
CID 19411746
N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 31880510
2-(3-methyl-4-nitrophenoxy)acetohydrazide
CID 2063569
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-methoxybenzamide
CID 19409659
N-tert-butyl-2-(3-methyl-4-nitrophenoxy)acetamide
CID 1406792
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19404257
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19409678
2-(3-methyl-4-nitrophenoxy)-N-(3-propan-2-yl-1,2-oxazol-5-yl)acetamide
CID 31880567
2-(4-chlorophenoxy)-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide
CID 19394025

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitrophenoxy)acetamide?
The IUPAC name of N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitrophenoxy)acetamide (CID 2970404) is N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitrophenoxy)acetamide?
The canonical SMILES for N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitrophenoxy)acetamide is Cc1cc(OCC(=O)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)ccc1[N+](=O)[O-].
What is the InChIKey of N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitrophenoxy)acetamide?
The InChIKey is LKPRIENWEMAHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4/c1-13-10-18(8-9-19(13)26(28)29)30-12-20(27)23-21-14(2)24-25(15(21)3)11-16-4-6-17(22)7-5-16/h4-10H,11-12H2,1-3H3,(H,23,27).
What are the key properties of N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitrophenoxy)acetamide?
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitrophenoxy)acetamide has a molecular weight of 412.42 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitrophenoxy)acetamide is sourced from PubChem (CID 2970404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).