ethyl 1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C16H11F3N4O4S — CID 1482617

IUPACethyl 1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1C(F)(F)F
InChIInChI=1S/C16H11F3N4O4S/c1-2-27-14(24)11-7-20-22(13(11)16(17,18)19)15-21-12(8-28-15)9-4-3-5-10(6-9)23(25)26/h3-8H,2H2,1H3
InChIKeyNPMZMYQPLQTJTR-UHFFFAOYSA-N
MW412.35 g/mol
LogP4.10
Rot. Bonds5

About ethyl 1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 1482617) has the molecular formula C16H11F3N4O4S and a molecular weight of 412.35 g/mol. Its IUPAC name is ethyl 1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID1482617
Molecular FormulaC16H11F3N4O4S
Molecular Weight412.35 g/mol
Exact Mass412.05
IUPAC Nameethyl 1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1C(F)(F)F
InChIInChI=1S/C16H11F3N4O4S/c1-2-27-14(24)11-7-20-22(13(11)16(17,18)19)15-21-12(8-28-15)9-4-3-5-10(6-9)23(25)26/h3-8H,2H2,1H3
InChIKeyNPMZMYQPLQTJTR-UHFFFAOYSA-N
XLogP4.10
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.35
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(4-phenylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 3837157
ethyl 4-(3-nitrophenyl)-1,3-thiazole-2-carboxylate
CID 10423662
ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 2737215
ethyl 1-[4-[(3-chlorophenyl)carbamoyl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 66939162
1-(3-chlorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55465807
ethyl 5-amino-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazole-4-carboxylate
CID 4140110
ethyl 5-(trifluoromethyl)-1-[4-[4-[3-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate
CID 90831906
ethyl 2-methyl-6-(3-nitrophenyl)pyridine-3-carboxylate
CID 115917495
2-(2,5-dimethylpyrrol-1-yl)-4-(3-nitrophenyl)-1,3-thiazole
CID 86579154
ethyl 2-(3-nitrophenyl)benzoate
CID 71742619
ethyl 1-naphthalen-1-yl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610378
1-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 1482612

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 1482617) is ethyl 1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is NPMZMYQPLQTJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O4S/c1-2-27-14(24)11-7-20-22(13(11)16(17,18)19)15-21-12(8-28-15)9-4-3-5-10(6-9)23(25)26/h3-8H,2H2,1H3.
What are the key properties of ethyl 1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 412.35 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 1482617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).