4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide

C21H19F3N4O3S — CID 46555064

IUPAC4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide
SMILESCc1nn(Cc2ccc(C(=O)Nc3ccccc3SCC(F)(F)F)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C21H19F3N4O3S/c1-13-19(28(30)31)14(2)27(26-13)11-15-7-9-16(10-8-15)20(29)25-17-5-3-4-6-18(17)32-12-21(22,23)24/h3-10H,11-12H2,1-2H3,(H,25,29)
InChIKeyODTITEPGCDGMFI-UHFFFAOYSA-N
MW464.47 g/mol
LogP5.36
Rot. Bonds7

About 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide (PubChem CID 46555064) has the molecular formula C21H19F3N4O3S and a molecular weight of 464.47 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide
PubChem CID46555064
Molecular FormulaC21H19F3N4O3S
Molecular Weight464.47 g/mol
Exact Mass464.11
IUPAC Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide
SMILESCc1nn(Cc2ccc(C(=O)Nc3ccccc3SCC(F)(F)F)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C21H19F3N4O3S/c1-13-19(28(30)31)14(2)27(26-13)11-15-7-9-16(10-8-15)20(29)25-17-5-3-4-6-18(17)32-12-21(22,23)24/h3-10H,11-12H2,1-2H3,(H,25,29)
InChIKeyODTITEPGCDGMFI-UHFFFAOYSA-N
XLogP5.36
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.47
LogP ≤ 55.36
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

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(thiophen-3-ylmethylsulfanyl)phenyl]benzamide
CID 16960648
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CID 29201968
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19335845
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-quinolin-8-ylbenzamide
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4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
CID 844330
3-methyl-4-nitro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide
CID 16962409
5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-2,4-difluorobenzamide
CID 56570822
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-nitroanilino)ethyl]benzamide
CID 41275585
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N',N'-dimethylbenzohydrazide
CID 9180395
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19337732
[(2S)-2-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8937888
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propylbenzamide
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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide?
The IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide (CID 46555064) is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide.
What is the SMILES notation for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide?
The canonical SMILES for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide is Cc1nn(Cc2ccc(C(=O)Nc3ccccc3SCC(F)(F)F)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide?
The InChIKey is ODTITEPGCDGMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3S/c1-13-19(28(30)31)14(2)27(26-13)11-15-7-9-16(10-8-15)20(29)25-17-5-3-4-6-18(17)32-12-21(22,23)24/h3-10H,11-12H2,1-2H3,(H,25,29).
What are the key properties of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide?
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide has a molecular weight of 464.47 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide is sourced from PubChem (CID 46555064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).