5-(4-ethoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol

C21H17F3N4O4S — CID 4106154

IUPAC5-(4-ethoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
SMILESCCOc1ccc(C2=NN(c3nc(-c4cccc([N+](=O)[O-])c4)cs3)C(O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C21H17F3N4O4S/c1-2-32-16-8-6-13(7-9-16)17-11-20(29,21(22,23)24)27(26-17)19-25-18(12-33-19)14-4-3-5-15(10-14)28(30)31/h3-10,12,29H,2,11H2,1H3
InChIKeyLBBCTVOQYHMGKX-UHFFFAOYSA-N
MW478.45 g/mol
LogP4.98
Rot. Bonds6

About 5-(4-ethoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol

5-(4-ethoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol (PubChem CID 4106154) has the molecular formula C21H17F3N4O4S and a molecular weight of 478.45 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
PubChem CID4106154
Molecular FormulaC21H17F3N4O4S
Molecular Weight478.45 g/mol
Exact Mass478.09
IUPAC Name5-(4-ethoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
SMILESCCOc1ccc(C2=NN(c3nc(-c4cccc([N+](=O)[O-])c4)cs3)C(O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C21H17F3N4O4S/c1-2-32-16-8-6-13(7-9-16)17-11-20(29,21(22,23)24)27(26-17)19-25-18(12-33-19)14-4-3-5-15(10-14)28(30)31/h3-10,12,29H,2,11H2,1H3
InChIKeyLBBCTVOQYHMGKX-UHFFFAOYSA-N
XLogP4.98
TPSA101.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.45
LogP ≤ 54.98
H-Bond Donors ≤ 51
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

(3R)-5-(4-ethoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 92525200
(3R)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-naphthalen-1-yl-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 40792983
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 5068422
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-methylphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 4153150
(3R)-5-(4-methylphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 7243114
5-(4-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 4873398
(3R)-5-(2,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 40813076
4-[(4-ethoxyphenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one
CID 3106507
2-(2,5-dimethylpyrrol-1-yl)-4-(3-nitrophenyl)-1,3-thiazole
CID 86579154
[(2R)-1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 40898250
ethyl 1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 1482617
[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone
CID 2869187

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol?
The IUPAC name of 5-(4-ethoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol (CID 4106154) is 5-(4-ethoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol.
What is the SMILES notation for 5-(4-ethoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol?
The canonical SMILES for 5-(4-ethoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol is CCOc1ccc(C2=NN(c3nc(-c4cccc([N+](=O)[O-])c4)cs3)C(O)(C(F)(F)F)C2)cc1.
What is the InChIKey of 5-(4-ethoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol?
The InChIKey is LBBCTVOQYHMGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O4S/c1-2-32-16-8-6-13(7-9-16)17-11-20(29,21(22,23)24)27(26-17)19-25-18(12-33-19)14-4-3-5-15(10-14)28(30)31/h3-10,12,29H,2,11H2,1H3.
What are the key properties of 5-(4-ethoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol?
5-(4-ethoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol has a molecular weight of 478.45 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol is sourced from PubChem (CID 4106154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).