1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-4-carboxylic acid;1-[1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazol-4-yl]-2-(thietan-3-yl)ethanone

C32H22Cl4F6N6O5S — CID 159401193

IUPAC1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-4-carboxylic acid;1-[1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazol-4-yl]-2-(thietan-3-yl)ethanone
SMILESO=C(CC1CSC1)c1cnn(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1.O=C(O)c1cnn(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1
InChIInChI=1S/C18H14Cl2F3N3O2S.C14H8Cl2F3N3O3/c19-13-2-12(3-14(20)4-13)17(18(21,22)23)5-16(25-28-17)26-7-11(6-24-26)15(27)1-10-8-29-9-10;15-9-1-8(2-10(16)3-9)13(14(17,18)19)4-11(21-25-13)22-6-7(5-20-22)12(23)24/h2-4,6-7,10H,1,5,8-9H2;1-3,5-6H,4H2,(H,23,24)
InChIKeyLNIYABXVZAIDGE-UHFFFAOYSA-N
MW858.43 g/mol
LogP9.09
Rot. Bonds6

About 1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-4-carboxylic acid;1-[1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazol-4-yl]-2-(thietan-3-yl)ethanone

1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-4-carboxylic acid;1-[1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazol-4-yl]-2-(thietan-3-yl)ethanone (PubChem CID 159401193) has the molecular formula C32H22Cl4F6N6O5S and a molecular weight of 858.43 g/mol. Its IUPAC name is 1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-4-carboxylic acid;1-[1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazol-4-yl]-2-(thietan-3-yl)ethanone.

Molecular Properties

Compound Name1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-4-carboxylic acid;1-[1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazol-4-yl]-2-(thietan-3-yl)ethanone
PubChem CID159401193
Molecular FormulaC32H22Cl4F6N6O5S
Molecular Weight858.43 g/mol
Exact Mass856.00
IUPAC Name1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-4-carboxylic acid;1-[1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazol-4-yl]-2-(thietan-3-yl)ethanone
SMILESO=C(CC1CSC1)c1cnn(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1.O=C(O)c1cnn(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1
InChIInChI=1S/C18H14Cl2F3N3O2S.C14H8Cl2F3N3O3/c19-13-2-12(3-14(20)4-13)17(18(21,22)23)5-16(25-28-17)26-7-11(6-24-26)15(27)1-10-8-29-9-10;15-9-1-8(2-10(16)3-9)13(14(17,18)19)4-11(21-25-13)22-6-7(5-20-22)12(23)24/h2-4,6-7,10H,1,5,8-9H2;1-3,5-6H,4H2,(H,23,24)
InChIKeyLNIYABXVZAIDGE-UHFFFAOYSA-N
XLogP9.09
TPSA133.19 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.43
LogP ≤ 59.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-4-carboxylic acid;1-[1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazol-4-yl]-2-(thietan-3-yl)ethanone with MolForge

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Related Compounds

methyl 1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-4-carboxylate
CID 58497954
2-(bromomethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid
CID 87529950
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide
CID 53355387
2-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
CID 175876194
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;hydrochloride
CID 87260577
5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-amine
CID 147939216
1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone
CID 59563493
3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-oxopropanoic acid
CID 178068354
5-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid
CID 87554096
7-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thieno[2,3-c]pyridine-4-carboxylic acid
CID 166155920
2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetic acid
CID 86715965
N-butyl-2-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dihydroisoindole-5-carboxamide
CID 162429195

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-4-carboxylic acid;1-[1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazol-4-yl]-2-(thietan-3-yl)ethanone?
The IUPAC name of 1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-4-carboxylic acid;1-[1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazol-4-yl]-2-(thietan-3-yl)ethanone (CID 159401193) is 1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-4-carboxylic acid;1-[1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazol-4-yl]-2-(thietan-3-yl)ethanone.
What is the SMILES notation for 1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-4-carboxylic acid;1-[1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazol-4-yl]-2-(thietan-3-yl)ethanone?
The canonical SMILES for 1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-4-carboxylic acid;1-[1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazol-4-yl]-2-(thietan-3-yl)ethanone is O=C(CC1CSC1)c1cnn(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1.O=C(O)c1cnn(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1.
What is the InChIKey of 1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-4-carboxylic acid;1-[1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazol-4-yl]-2-(thietan-3-yl)ethanone?
The InChIKey is LNIYABXVZAIDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2F3N3O2S.C14H8Cl2F3N3O3/c19-13-2-12(3-14(20)4-13)17(18(21,22)23)5-16(25-28-17)26-7-11(6-24-26)15(27)1-10-8-29-9-10;15-9-1-8(2-10(16)3-9)13(14(17,18)19)4-11(21-25-13)22-6-7(5-20-22)12(23)24/h2-4,6-7,10H,1,5,8-9H2;1-3,5-6H,4H2,(H,23,24).
What are the key properties of 1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-4-carboxylic acid;1-[1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazol-4-yl]-2-(thietan-3-yl)ethanone?
1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-4-carboxylic acid;1-[1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazol-4-yl]-2-(thietan-3-yl)ethanone has a molecular weight of 858.43 g/mol, XLogP of 9.09, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-4-carboxylic acid;1-[1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazol-4-yl]-2-(thietan-3-yl)ethanone is sourced from PubChem (CID 159401193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).