4-methoxy-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-3-nitrobenzamide

C20H17F3N4O4 — CID 19345809

IUPAC4-methoxy-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2cc(C)n(Cc3cccc(C(F)(F)F)c3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H17F3N4O4/c1-12-8-18(24-19(28)14-6-7-17(31-2)16(10-14)27(29)30)25-26(12)11-13-4-3-5-15(9-13)20(21,22)23/h3-10H,11H2,1-2H3,(H,24,25,28)
InChIKeyXKUZEYSXSLIBDY-UHFFFAOYSA-N
MW434.37 g/mol
LogP4.43
Rot. Bonds6

About 4-methoxy-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-3-nitrobenzamide

4-methoxy-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-3-nitrobenzamide (PubChem CID 19345809) has the molecular formula C20H17F3N4O4 and a molecular weight of 434.37 g/mol. Its IUPAC name is 4-methoxy-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methoxy-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-3-nitrobenzamide
PubChem CID19345809
Molecular FormulaC20H17F3N4O4
Molecular Weight434.37 g/mol
Exact Mass434.12
IUPAC Name4-methoxy-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2cc(C)n(Cc3cccc(C(F)(F)F)c3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H17F3N4O4/c1-12-8-18(24-19(28)14-6-7-17(31-2)16(10-14)27(29)30)25-26(12)11-13-4-3-5-15(9-13)20(21,22)23/h3-10H,11H2,1-2H3,(H,24,25,28)
InChIKeyXKUZEYSXSLIBDY-UHFFFAOYSA-N
XLogP4.43
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 54.43
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'}

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Related Compounds

3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
CID 19345828
4-fluoro-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
CID 19392877
3-methoxy-2-methyl-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
CID 19345952
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxy-3-nitrobenzamide
CID 19337178
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
CID 19345931
3-[(4-chlorophenoxy)methyl]-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
CID 19345780
N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]butanamide
CID 19392878
2-ethoxy-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
CID 19392892
4-bromo-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide
CID 19345806
2,4-dichloro-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
CID 19392895
N-(1-benzyl-5-methylpyrazol-3-yl)-3-nitrobenzamide
CID 19337445
1-butyl-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]urea
CID 19407564

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-3-nitrobenzamide?
The IUPAC name of 4-methoxy-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-3-nitrobenzamide (CID 19345809) is 4-methoxy-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-methoxy-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-3-nitrobenzamide?
The canonical SMILES for 4-methoxy-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-3-nitrobenzamide is COc1ccc(C(=O)Nc2cc(C)n(Cc3cccc(C(F)(F)F)c3)n2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-3-nitrobenzamide?
The InChIKey is XKUZEYSXSLIBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O4/c1-12-8-18(24-19(28)14-6-7-17(31-2)16(10-14)27(29)30)25-26(12)11-13-4-3-5-15(9-13)20(21,22)23/h3-10H,11H2,1-2H3,(H,24,25,28).
What are the key properties of 4-methoxy-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-3-nitrobenzamide?
4-methoxy-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-3-nitrobenzamide has a molecular weight of 434.37 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-3-nitrobenzamide is sourced from PubChem (CID 19345809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).