ethyl 1-[4-[(3-methyl-2-nitrobenzoyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C21H17F3N4O5 — CID 43074513

IUPACethyl 1-[4-[(3-methyl-2-nitrobenzoyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(NC(=O)c3cccc(C)c3[N+](=O)[O-])cc2)c1C(F)(F)F
InChIInChI=1S/C21H17F3N4O5/c1-3-33-20(30)16-11-25-27(18(16)21(22,23)24)14-9-7-13(8-10-14)26-19(29)15-6-4-5-12(2)17(15)28(31)32/h4-11H,3H2,1-2H3,(H,26,29)
InChIKeyOEIRVENKCOAZGO-UHFFFAOYSA-N
MW462.38 g/mol
LogP4.54
Rot. Bonds6

About ethyl 1-[4-[(3-methyl-2-nitrobenzoyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[4-[(3-methyl-2-nitrobenzoyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 43074513) has the molecular formula C21H17F3N4O5 and a molecular weight of 462.38 g/mol. Its IUPAC name is ethyl 1-[4-[(3-methyl-2-nitrobenzoyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(3-methyl-2-nitrobenzoyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID43074513
Molecular FormulaC21H17F3N4O5
Molecular Weight462.38 g/mol
Exact Mass462.12
IUPAC Nameethyl 1-[4-[(3-methyl-2-nitrobenzoyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(NC(=O)c3cccc(C)c3[N+](=O)[O-])cc2)c1C(F)(F)F
InChIInChI=1S/C21H17F3N4O5/c1-3-33-20(30)16-11-25-27(18(16)21(22,23)24)14-9-7-13(8-10-14)26-19(29)15-6-4-5-12(2)17(15)28(31)32/h4-11H,3H2,1-2H3,(H,26,29)
InChIKeyOEIRVENKCOAZGO-UHFFFAOYSA-N
XLogP4.54
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

ethyl 1-[4-[(6-methylpyridine-2-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074523
ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 2737215
ethyl 1-[4-[(2-methylsulfanylpyridine-3-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074499
ethyl 1-[4-[(4-fluorophenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 52583500
ethyl 1-[4-[(2-aminoacetyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 119293966
ethyl 1-[4-(furan-3-carbonylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074504
ethyl 1-[4-[[2-[(2-phenylacetyl)amino]acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074479
ethyl 1-[4-[(2-morpholin-4-ylpyridine-3-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 31971380
ethyl 1-[4-[[2-methyl-3-(methylamino)propanoyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride
CID 119731837
ethyl 1-(4-formamidophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 168653430
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
ethyl 1-[4-(2-aminopentanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride
CID 119293969

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(3-methyl-2-nitrobenzoyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[(3-methyl-2-nitrobenzoyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 43074513) is ethyl 1-[4-[(3-methyl-2-nitrobenzoyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(3-methyl-2-nitrobenzoyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[(3-methyl-2-nitrobenzoyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(NC(=O)c3cccc(C)c3[N+](=O)[O-])cc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[4-[(3-methyl-2-nitrobenzoyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is OEIRVENKCOAZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O5/c1-3-33-20(30)16-11-25-27(18(16)21(22,23)24)14-9-7-13(8-10-14)26-19(29)15-6-4-5-12(2)17(15)28(31)32/h4-11H,3H2,1-2H3,(H,26,29).
What are the key properties of ethyl 1-[4-[(3-methyl-2-nitrobenzoyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[4-[(3-methyl-2-nitrobenzoyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 462.38 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(3-methyl-2-nitrobenzoyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 43074513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).