4-[(3-methylphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;hydrochloride

C16H15ClF6N4O4S — CID 158208846

IUPAC4-[(3-methylphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;hydrochloride
SMILESCc1cccc(S(=O)(=O)Cc2c(C(F)(F)F)[nH][nH]c2=O)c1.Cl.O=c1cc(C(F)(F)F)[nH][nH]1
InChIInChI=1S/C12H11F3N2O3S.C4H3F3N2O.ClH/c1-7-3-2-4-8(5-7)21(19,20)6-9-10(12(13,14)15)16-17-11(9)18;5-4(6,7)2-1-3(10)9-8-2;/h2-5H,6H2,1H3,(H2,16,17,18);1H,(H2,8,9,10);1H
InChIKeyGBUZTYSRUKPBLX-UHFFFAOYSA-N
MW508.83 g/mol
LogP3.15
Rot. Bonds3

About 4-[(3-methylphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;hydrochloride

4-[(3-methylphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;hydrochloride (PubChem CID 158208846) has the molecular formula C16H15ClF6N4O4S and a molecular weight of 508.83 g/mol. Its IUPAC name is 4-[(3-methylphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;hydrochloride.

Molecular Properties

Compound Name4-[(3-methylphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;hydrochloride
PubChem CID158208846
Molecular FormulaC16H15ClF6N4O4S
Molecular Weight508.83 g/mol
Exact Mass508.04
IUPAC Name4-[(3-methylphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;hydrochloride
SMILESCc1cccc(S(=O)(=O)Cc2c(C(F)(F)F)[nH][nH]c2=O)c1.Cl.O=c1cc(C(F)(F)F)[nH][nH]1
InChIInChI=1S/C12H11F3N2O3S.C4H3F3N2O.ClH/c1-7-3-2-4-8(5-7)21(19,20)6-9-10(12(13,14)15)16-17-11(9)18;5-4(6,7)2-1-3(10)9-8-2;/h2-5H,6H2,1H3,(H2,16,17,18);1H,(H2,8,9,10);1H
InChIKeyGBUZTYSRUKPBLX-UHFFFAOYSA-N
XLogP3.15
TPSA131.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.83
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;hydrochloride?
The IUPAC name of 4-[(3-methylphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;hydrochloride (CID 158208846) is 4-[(3-methylphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;hydrochloride.
What is the SMILES notation for 4-[(3-methylphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;hydrochloride?
The canonical SMILES for 4-[(3-methylphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;hydrochloride is Cc1cccc(S(=O)(=O)Cc2c(C(F)(F)F)[nH][nH]c2=O)c1.Cl.O=c1cc(C(F)(F)F)[nH][nH]1.
What is the InChIKey of 4-[(3-methylphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;hydrochloride?
The InChIKey is GBUZTYSRUKPBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O3S.C4H3F3N2O.ClH/c1-7-3-2-4-8(5-7)21(19,20)6-9-10(12(13,14)15)16-17-11(9)18;5-4(6,7)2-1-3(10)9-8-2;/h2-5H,6H2,1H3,(H2,16,17,18);1H,(H2,8,9,10);1H.
What are the key properties of 4-[(3-methylphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;hydrochloride?
4-[(3-methylphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;hydrochloride has a molecular weight of 508.83 g/mol, XLogP of 3.15, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;hydrochloride is sourced from PubChem (CID 158208846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).