4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(3-fluorophenyl)methyl]-N-methylbenzamide

C21H21FN4O3 — CID 17414742

IUPAC4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(3-fluorophenyl)methyl]-N-methylbenzamide
SMILESCc1nn(Cc2ccc(C(=O)N(C)Cc3cccc(F)c3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C21H21FN4O3/c1-14-20(26(28)29)15(2)25(23-14)13-16-7-9-18(10-8-16)21(27)24(3)12-17-5-4-6-19(22)11-17/h4-11H,12-13H2,1-3H3
InChIKeyAYXTXIFRLYMNMD-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.87
Rot. Bonds6

About 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(3-fluorophenyl)methyl]-N-methylbenzamide

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(3-fluorophenyl)methyl]-N-methylbenzamide (PubChem CID 17414742) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(3-fluorophenyl)methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(3-fluorophenyl)methyl]-N-methylbenzamide
PubChem CID17414742
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(3-fluorophenyl)methyl]-N-methylbenzamide
SMILESCc1nn(Cc2ccc(C(=O)N(C)Cc3cccc(F)c3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C21H21FN4O3/c1-14-20(26(28)29)15(2)25(23-14)13-16-7-9-18(10-8-16)21(27)24(3)12-17-5-4-6-19(22)11-17/h4-11H,12-13H2,1-3H3
InChIKeyAYXTXIFRLYMNMD-UHFFFAOYSA-N
XLogP3.87
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methylbenzamide
CID 56566568
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 55958656
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methylbenzamide
CID 19458448
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19409678
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N',N'-dimethylbenzohydrazide
CID 9180395
N-(3-amino-3-oxopropyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-fluorophenyl)benzamide
CID 134016192
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-(3-fluorophenyl)ethyl]acetamide
CID 41364963
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
CID 844330
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19335845
N-[(3-fluorophenyl)methyl]-N,5-dimethyl-4-nitro-1H-pyrazole-3-carboxamide
CID 47087177
benzyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063855
N-[(3-fluorophenyl)methyl]-N-methylbenzamide
CID 60631048

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(3-fluorophenyl)methyl]-N-methylbenzamide?
The IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(3-fluorophenyl)methyl]-N-methylbenzamide (CID 17414742) is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(3-fluorophenyl)methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(3-fluorophenyl)methyl]-N-methylbenzamide?
The canonical SMILES for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(3-fluorophenyl)methyl]-N-methylbenzamide is Cc1nn(Cc2ccc(C(=O)N(C)Cc3cccc(F)c3)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(3-fluorophenyl)methyl]-N-methylbenzamide?
The InChIKey is AYXTXIFRLYMNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-14-20(26(28)29)15(2)25(23-14)13-16-7-9-18(10-8-16)21(27)24(3)12-17-5-4-6-19(22)11-17/h4-11H,12-13H2,1-3H3.
What are the key properties of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(3-fluorophenyl)methyl]-N-methylbenzamide?
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(3-fluorophenyl)methyl]-N-methylbenzamide has a molecular weight of 396.42 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(3-fluorophenyl)methyl]-N-methylbenzamide is sourced from PubChem (CID 17414742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).