2-[2-[5-hydroxy-3-naphthalen-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-oxo-1,3-thiazol-5-ylidene]acetic acid

C19H12F3N3O4S — CID 4136431

IUPAC2-[2-[5-hydroxy-3-naphthalen-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-oxo-1,3-thiazol-5-ylidene]acetic acid
SMILESO=C(O)C=C1SC(N2N=C(c3ccc4ccccc4c3)CC2(O)C(F)(F)F)=NC1=O
InChIInChI=1S/C19H12F3N3O4S/c20-19(21,22)18(29)9-13(12-6-5-10-3-1-2-4-11(10)7-12)24-25(18)17-23-16(28)14(30-17)8-15(26)27/h1-8,29H,9H2,(H,26,27)
InChIKeyFVZSQQXRFWWFKS-UHFFFAOYSA-N
MW435.38 g/mol
LogP3.10
Rot. Bonds2

About 2-[2-[5-hydroxy-3-naphthalen-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-oxo-1,3-thiazol-5-ylidene]acetic acid

2-[2-[5-hydroxy-3-naphthalen-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-oxo-1,3-thiazol-5-ylidene]acetic acid (PubChem CID 4136431) has the molecular formula C19H12F3N3O4S and a molecular weight of 435.38 g/mol. Its IUPAC name is 2-[2-[5-hydroxy-3-naphthalen-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-oxo-1,3-thiazol-5-ylidene]acetic acid.

Molecular Properties

Compound Name2-[2-[5-hydroxy-3-naphthalen-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-oxo-1,3-thiazol-5-ylidene]acetic acid
PubChem CID4136431
Molecular FormulaC19H12F3N3O4S
Molecular Weight435.38 g/mol
Exact Mass435.05
IUPAC Name2-[2-[5-hydroxy-3-naphthalen-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-oxo-1,3-thiazol-5-ylidene]acetic acid
SMILESO=C(O)C=C1SC(N2N=C(c3ccc4ccccc4c3)CC2(O)C(F)(F)F)=NC1=O
InChIInChI=1S/C19H12F3N3O4S/c20-19(21,22)18(29)9-13(12-6-5-10-3-1-2-4-11(10)7-12)24-25(18)17-23-16(28)14(30-17)8-15(26)27/h1-8,29H,9H2,(H,26,27)
InChIKeyFVZSQQXRFWWFKS-UHFFFAOYSA-N
XLogP3.10
TPSA102.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.38
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate
CID 3610538
(5-chloro-2H-triazol-4-yl)-[(5R)-5-hydroxy-3-naphthalen-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 6405205
ethyl 2-[5-hydroxy-3-naphthalen-2-yl-5-(1,1,2,2-tetrafluoroethyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate
CID 4642840
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 5068422
(5R)-3-naphthalen-2-yl-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 690721
3-naphthalen-2-yl-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 2742980
5-phenyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 11236321
2-(2-amino-6-methylpyrimidin-4-yl)-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 3713594
(3R)-5-(4-methylphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 7243114
1-[(5R)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
CID 1159569
[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 7302769
(3R)-2-(2-amino-6-methylpyrimidin-4-yl)-5-(4-methylphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 7243090

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-hydroxy-3-naphthalen-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-oxo-1,3-thiazol-5-ylidene]acetic acid?
The IUPAC name of 2-[2-[5-hydroxy-3-naphthalen-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-oxo-1,3-thiazol-5-ylidene]acetic acid (CID 4136431) is 2-[2-[5-hydroxy-3-naphthalen-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-oxo-1,3-thiazol-5-ylidene]acetic acid.
What is the SMILES notation for 2-[2-[5-hydroxy-3-naphthalen-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-oxo-1,3-thiazol-5-ylidene]acetic acid?
The canonical SMILES for 2-[2-[5-hydroxy-3-naphthalen-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-oxo-1,3-thiazol-5-ylidene]acetic acid is O=C(O)C=C1SC(N2N=C(c3ccc4ccccc4c3)CC2(O)C(F)(F)F)=NC1=O.
What is the InChIKey of 2-[2-[5-hydroxy-3-naphthalen-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-oxo-1,3-thiazol-5-ylidene]acetic acid?
The InChIKey is FVZSQQXRFWWFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O4S/c20-19(21,22)18(29)9-13(12-6-5-10-3-1-2-4-11(10)7-12)24-25(18)17-23-16(28)14(30-17)8-15(26)27/h1-8,29H,9H2,(H,26,27).
What are the key properties of 2-[2-[5-hydroxy-3-naphthalen-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-oxo-1,3-thiazol-5-ylidene]acetic acid?
2-[2-[5-hydroxy-3-naphthalen-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-oxo-1,3-thiazol-5-ylidene]acetic acid has a molecular weight of 435.38 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-hydroxy-3-naphthalen-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-oxo-1,3-thiazol-5-ylidene]acetic acid is sourced from PubChem (CID 4136431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).