1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-5H-isochromeno[4,3-c]pyrazole

C18H13F3N2O3S — CID 67730278

IUPAC1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-5H-isochromeno[4,3-c]pyrazole
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3c2-c2ccccc2CO3)cc1
InChIInChI=1S/C18H13F3N2O3S/c1-27(24,25)13-8-6-12(7-9-13)23-15-14-5-3-2-4-11(14)10-26-16(15)17(22-23)18(19,20)21/h2-9H,10H2,1H3
InChIKeyJVZBERHYKUDNMP-UHFFFAOYSA-N
MW394.37 g/mol
LogP3.85
Rot. Bonds2

About 1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-5H-isochromeno[4,3-c]pyrazole

1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-5H-isochromeno[4,3-c]pyrazole (PubChem CID 67730278) has the molecular formula C18H13F3N2O3S and a molecular weight of 394.37 g/mol. Its IUPAC name is 1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-5H-isochromeno[4,3-c]pyrazole.

Molecular Properties

Compound Name1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-5H-isochromeno[4,3-c]pyrazole
PubChem CID67730278
Molecular FormulaC18H13F3N2O3S
Molecular Weight394.37 g/mol
Exact Mass394.06
IUPAC Name1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-5H-isochromeno[4,3-c]pyrazole
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3c2-c2ccccc2CO3)cc1
InChIInChI=1S/C18H13F3N2O3S/c1-27(24,25)13-8-6-12(7-9-13)23-15-14-5-3-2-4-11(14)10-26-16(15)17(22-23)18(19,20)21/h2-9H,10H2,1H3
InChIKeyJVZBERHYKUDNMP-UHFFFAOYSA-N
XLogP3.85
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 19041362
1-(4-methylsulfanylphenyl)-5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole
CID 19041335
N-methyl-4-[5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]aniline
CID 23194712
6-chloro-7-fluoro-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazole
CID 21467541
N-[[4-[5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide
CID 19041289
5-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 10159556
4-[4-hydroxy-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
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methyl 5-(azepan-1-yl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 10138460
2-[4-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine
CID 10135715
4-[3-(difluoromethyl)-5-[2-(4-methylsulfonylphenyl)phenyl]pyrazol-1-yl]phenol
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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-5H-isochromeno[4,3-c]pyrazole?
The IUPAC name of 1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-5H-isochromeno[4,3-c]pyrazole (CID 67730278) is 1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-5H-isochromeno[4,3-c]pyrazole.
What is the SMILES notation for 1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-5H-isochromeno[4,3-c]pyrazole?
The canonical SMILES for 1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-5H-isochromeno[4,3-c]pyrazole is CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3c2-c2ccccc2CO3)cc1.
What is the InChIKey of 1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-5H-isochromeno[4,3-c]pyrazole?
The InChIKey is JVZBERHYKUDNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O3S/c1-27(24,25)13-8-6-12(7-9-13)23-15-14-5-3-2-4-11(14)10-26-16(15)17(22-23)18(19,20)21/h2-9H,10H2,1H3.
What are the key properties of 1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-5H-isochromeno[4,3-c]pyrazole?
1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-5H-isochromeno[4,3-c]pyrazole has a molecular weight of 394.37 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-5H-isochromeno[4,3-c]pyrazole is sourced from PubChem (CID 67730278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).