1-[6-[5-(difluoromethyl)-5-(3,4,5-trichlorophenyl)-1,4-dihydropyrazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone;hydrochloride

C23H21Cl4F2N3O4S — CID 118252740

IUPAC1-[6-[5-(difluoromethyl)-5-(3,4,5-trichlorophenyl)-1,4-dihydropyrazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone;hydrochloride
SMILESCS(=O)(=O)CC(=O)N1CC2(C1)OCc1cc(C3=NNC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)F)C3)ccc12.Cl
InChIInChI=1S/C23H20Cl3F2N3O4S.ClH/c1-36(33,34)9-19(32)31-10-22(11-31)15-3-2-12(4-13(15)8-35-22)18-7-23(21(27)28,30-29-18)14-5-16(24)20(26)17(25)6-14;/h2-6,21,30H,7-11H2,1H3;1H
InChIKeyGINDYFNUNREELI-UHFFFAOYSA-N
MW615.31 g/mol
LogP4.54
Rot. Bonds5

About 1-[6-[5-(difluoromethyl)-5-(3,4,5-trichlorophenyl)-1,4-dihydropyrazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone;hydrochloride

1-[6-[5-(difluoromethyl)-5-(3,4,5-trichlorophenyl)-1,4-dihydropyrazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone;hydrochloride (PubChem CID 118252740) has the molecular formula C23H21Cl4F2N3O4S and a molecular weight of 615.31 g/mol. Its IUPAC name is 1-[6-[5-(difluoromethyl)-5-(3,4,5-trichlorophenyl)-1,4-dihydropyrazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone;hydrochloride.

Molecular Properties

Compound Name1-[6-[5-(difluoromethyl)-5-(3,4,5-trichlorophenyl)-1,4-dihydropyrazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone;hydrochloride
PubChem CID118252740
Molecular FormulaC23H21Cl4F2N3O4S
Molecular Weight615.31 g/mol
Exact Mass613.00
IUPAC Name1-[6-[5-(difluoromethyl)-5-(3,4,5-trichlorophenyl)-1,4-dihydropyrazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone;hydrochloride
SMILESCS(=O)(=O)CC(=O)N1CC2(C1)OCc1cc(C3=NNC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)F)C3)ccc12.Cl
InChIInChI=1S/C23H20Cl3F2N3O4S.ClH/c1-36(33,34)9-19(32)31-10-22(11-31)15-3-2-12(4-13(15)8-35-22)18-7-23(21(27)28,30-29-18)14-5-16(24)20(26)17(25)6-14;/h2-6,21,30H,7-11H2,1H3;1H
InChIKeyGINDYFNUNREELI-UHFFFAOYSA-N
XLogP4.54
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.31
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-(difluoromethyl)-5-(3,4,5-trichlorophenyl)-1,4-dihydropyrazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone;hydrochloride?
The IUPAC name of 1-[6-[5-(difluoromethyl)-5-(3,4,5-trichlorophenyl)-1,4-dihydropyrazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone;hydrochloride (CID 118252740) is 1-[6-[5-(difluoromethyl)-5-(3,4,5-trichlorophenyl)-1,4-dihydropyrazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone;hydrochloride.
What is the SMILES notation for 1-[6-[5-(difluoromethyl)-5-(3,4,5-trichlorophenyl)-1,4-dihydropyrazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone;hydrochloride?
The canonical SMILES for 1-[6-[5-(difluoromethyl)-5-(3,4,5-trichlorophenyl)-1,4-dihydropyrazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone;hydrochloride is CS(=O)(=O)CC(=O)N1CC2(C1)OCc1cc(C3=NNC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)F)C3)ccc12.Cl.
What is the InChIKey of 1-[6-[5-(difluoromethyl)-5-(3,4,5-trichlorophenyl)-1,4-dihydropyrazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone;hydrochloride?
The InChIKey is GINDYFNUNREELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl3F2N3O4S.ClH/c1-36(33,34)9-19(32)31-10-22(11-31)15-3-2-12(4-13(15)8-35-22)18-7-23(21(27)28,30-29-18)14-5-16(24)20(26)17(25)6-14;/h2-6,21,30H,7-11H2,1H3;1H.
What are the key properties of 1-[6-[5-(difluoromethyl)-5-(3,4,5-trichlorophenyl)-1,4-dihydropyrazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone;hydrochloride?
1-[6-[5-(difluoromethyl)-5-(3,4,5-trichlorophenyl)-1,4-dihydropyrazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone;hydrochloride has a molecular weight of 615.31 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-(difluoromethyl)-5-(3,4,5-trichlorophenyl)-1,4-dihydropyrazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone;hydrochloride is sourced from PubChem (CID 118252740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).