1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-4H-chromeno[3,4-d]pyrazole

C18H13F3N2O3S — CID 19429550

IUPAC1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-4H-chromeno[3,4-d]pyrazole
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3c2-c2ccccc2OC3)cc1
InChIInChI=1S/C18H13F3N2O3S/c1-27(24,25)12-8-6-11(7-9-12)23-16-13-4-2-3-5-15(13)26-10-14(16)17(22-23)18(19,20)21/h2-9H,10H2,1H3
InChIKeyVRLUPNCMLKXUOL-UHFFFAOYSA-N
MW394.37 g/mol
LogP3.85
Rot. Bonds2

About 1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-4H-chromeno[3,4-d]pyrazole

1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-4H-chromeno[3,4-d]pyrazole (PubChem CID 19429550) has the molecular formula C18H13F3N2O3S and a molecular weight of 394.37 g/mol. Its IUPAC name is 1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-4H-chromeno[3,4-d]pyrazole.

Molecular Properties

Compound Name1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-4H-chromeno[3,4-d]pyrazole
PubChem CID19429550
Molecular FormulaC18H13F3N2O3S
Molecular Weight394.37 g/mol
Exact Mass394.06
IUPAC Name1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-4H-chromeno[3,4-d]pyrazole
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3c2-c2ccccc2OC3)cc1
InChIInChI=1S/C18H13F3N2O3S/c1-27(24,25)12-8-6-11(7-9-12)23-16-13-4-2-3-5-15(13)26-10-14(16)17(22-23)18(19,20)21/h2-9H,10H2,1H3
InChIKeyVRLUPNCMLKXUOL-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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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-4H-chromeno[3,4-d]pyrazole?
The IUPAC name of 1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-4H-chromeno[3,4-d]pyrazole (CID 19429550) is 1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-4H-chromeno[3,4-d]pyrazole.
What is the SMILES notation for 1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-4H-chromeno[3,4-d]pyrazole?
The canonical SMILES for 1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-4H-chromeno[3,4-d]pyrazole is CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3c2-c2ccccc2OC3)cc1.
What is the InChIKey of 1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-4H-chromeno[3,4-d]pyrazole?
The InChIKey is VRLUPNCMLKXUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O3S/c1-27(24,25)12-8-6-11(7-9-12)23-16-13-4-2-3-5-15(13)26-10-14(16)17(22-23)18(19,20)21/h2-9H,10H2,1H3.
What are the key properties of 1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-4H-chromeno[3,4-d]pyrazole?
1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-4H-chromeno[3,4-d]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)-4H-chromeno[3,4-d]pyrazole is sourced from PubChem (CID 19429550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).