5-[4-bromo-5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,1-dioxo-2-(2,3,4,5,6-pentafluorophenyl)-1,2-benzothiazol-3-one

C24H10BrF8N3O4S — CID 53261335

IUPAC5-[4-bromo-5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,1-dioxo-2-(2,3,4,5,6-pentafluorophenyl)-1,2-benzothiazol-3-one
SMILESCOc1ccc(-c2c(Br)c(C(F)(F)F)nn2-c2ccc3c(c2)C(=O)N(c2c(F)c(F)c(F)c(F)c2F)S3(=O)=O)cc1
InChIInChI=1S/C24H10BrF8N3O4S/c1-40-11-5-2-9(3-6-11)20-14(25)22(24(31,32)33)34-35(20)10-4-7-13-12(8-10)23(37)36(41(13,38)39)21-18(29)16(27)15(26)17(28)19(21)30/h2-8H,1H3
InChIKeySMNACKFPTRITBD-UHFFFAOYSA-N
MW668.32 g/mol
LogP6.37
Rot. Bonds4

About 5-[4-bromo-5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,1-dioxo-2-(2,3,4,5,6-pentafluorophenyl)-1,2-benzothiazol-3-one

5-[4-bromo-5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,1-dioxo-2-(2,3,4,5,6-pentafluorophenyl)-1,2-benzothiazol-3-one (PubChem CID 53261335) has the molecular formula C24H10BrF8N3O4S and a molecular weight of 668.32 g/mol. Its IUPAC name is 5-[4-bromo-5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,1-dioxo-2-(2,3,4,5,6-pentafluorophenyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name5-[4-bromo-5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,1-dioxo-2-(2,3,4,5,6-pentafluorophenyl)-1,2-benzothiazol-3-one
PubChem CID53261335
Molecular FormulaC24H10BrF8N3O4S
Molecular Weight668.32 g/mol
Exact Mass666.94
IUPAC Name5-[4-bromo-5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,1-dioxo-2-(2,3,4,5,6-pentafluorophenyl)-1,2-benzothiazol-3-one
SMILESCOc1ccc(-c2c(Br)c(C(F)(F)F)nn2-c2ccc3c(c2)C(=O)N(c2c(F)c(F)c(F)c(F)c2F)S3(=O)=O)cc1
InChIInChI=1S/C24H10BrF8N3O4S/c1-40-11-5-2-9(3-6-11)20-14(25)22(24(31,32)33)34-35(20)10-4-7-13-12(8-10)23(37)36(41(13,38)39)21-18(29)16(27)15(26)17(28)19(21)30/h2-8H,1H3
InChIKeySMNACKFPTRITBD-UHFFFAOYSA-N
XLogP6.37
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.32
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

6-(4-bromo-2-fluorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 22566230
6-methoxy-4-methyl-1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one
CID 19872468
2-[5-(4-methoxyphenyl)-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 67662430
6-[4-[2-(aminomethyl)phenyl]phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 10228326
6-(4-aminophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 23635261
4-(4-methoxyphenyl)-2-phenyl-5-(trifluoromethyl)pyrazole-3-carbonitrile
CID 172842617
4-(4-methoxyphenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-amine
CID 100561110
4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenol
CID 21090959
1-(4-methoxyphenyl)-6-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 11155611
4-(4-methoxyphenyl)-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-amine
CID 100561144
4-bromo-5-(4-methoxyphenyl)-2-methyl-1-(trifluoromethyl)imidazole
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7-methoxy-1-(4-methylphenyl)-3-(trifluoromethyl)benzo[g]indazole
CID 22965623

Frequently Asked Questions

What is the IUPAC name of 5-[4-bromo-5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,1-dioxo-2-(2,3,4,5,6-pentafluorophenyl)-1,2-benzothiazol-3-one?
The IUPAC name of 5-[4-bromo-5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,1-dioxo-2-(2,3,4,5,6-pentafluorophenyl)-1,2-benzothiazol-3-one (CID 53261335) is 5-[4-bromo-5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,1-dioxo-2-(2,3,4,5,6-pentafluorophenyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 5-[4-bromo-5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,1-dioxo-2-(2,3,4,5,6-pentafluorophenyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 5-[4-bromo-5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,1-dioxo-2-(2,3,4,5,6-pentafluorophenyl)-1,2-benzothiazol-3-one is COc1ccc(-c2c(Br)c(C(F)(F)F)nn2-c2ccc3c(c2)C(=O)N(c2c(F)c(F)c(F)c(F)c2F)S3(=O)=O)cc1.
What is the InChIKey of 5-[4-bromo-5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,1-dioxo-2-(2,3,4,5,6-pentafluorophenyl)-1,2-benzothiazol-3-one?
The InChIKey is SMNACKFPTRITBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H10BrF8N3O4S/c1-40-11-5-2-9(3-6-11)20-14(25)22(24(31,32)33)34-35(20)10-4-7-13-12(8-10)23(37)36(41(13,38)39)21-18(29)16(27)15(26)17(28)19(21)30/h2-8H,1H3.
What are the key properties of 5-[4-bromo-5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,1-dioxo-2-(2,3,4,5,6-pentafluorophenyl)-1,2-benzothiazol-3-one?
5-[4-bromo-5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,1-dioxo-2-(2,3,4,5,6-pentafluorophenyl)-1,2-benzothiazol-3-one has a molecular weight of 668.32 g/mol, XLogP of 6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-bromo-5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,1-dioxo-2-(2,3,4,5,6-pentafluorophenyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 53261335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).