[(2-chlorophenyl)methyl-(2-ethylsulfonylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol

C16H19ClF3N3O3S — CID 130312341

IUPAC[(2-chlorophenyl)methyl-(2-ethylsulfonylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
SMILESCCS(=O)(=O)CCN(Cc1ccccc1Cl)C(O)c1cc(C(F)(F)F)n[nH]1
InChIInChI=1S/C16H19ClF3N3O3S/c1-2-27(25,26)8-7-23(10-11-5-3-4-6-12(11)17)15(24)13-9-14(22-21-13)16(18,19)20/h3-6,9,15,24H,2,7-8,10H2,1H3,(H,21,22)
InChIKeyUDXIFDDJWFXRBE-UHFFFAOYSA-N
MW425.86 g/mol
LogP3.01
Rot. Bonds8

About [(2-chlorophenyl)methyl-(2-ethylsulfonylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol

[(2-chlorophenyl)methyl-(2-ethylsulfonylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol (PubChem CID 130312341) has the molecular formula C16H19ClF3N3O3S and a molecular weight of 425.86 g/mol. Its IUPAC name is [(2-chlorophenyl)methyl-(2-ethylsulfonylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol.

Molecular Properties

Compound Name[(2-chlorophenyl)methyl-(2-ethylsulfonylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
PubChem CID130312341
Molecular FormulaC16H19ClF3N3O3S
Molecular Weight425.86 g/mol
Exact Mass425.08
IUPAC Name[(2-chlorophenyl)methyl-(2-ethylsulfonylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
SMILESCCS(=O)(=O)CCN(Cc1ccccc1Cl)C(O)c1cc(C(F)(F)F)n[nH]1
InChIInChI=1S/C16H19ClF3N3O3S/c1-2-27(25,26)8-7-23(10-11-5-3-4-6-12(11)17)15(24)13-9-14(22-21-13)16(18,19)20/h3-6,9,15,24H,2,7-8,10H2,1H3,(H,21,22)
InChIKeyUDXIFDDJWFXRBE-UHFFFAOYSA-N
XLogP3.01
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.86
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2-chlorophenyl)methyl-(2-pyrrolidin-1-ylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
CID 124198937
[(2-chlorophenyl)methyl-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
CID 124199088
[(2-amino-6-chlorophenyl)methyl-(2-pyrrolidin-1-ylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
CID 130312329
[(2-chlorophenyl)methyl-[2-(oxan-3-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
CID 130312952
[(2-chlorophenyl)methyl-[2-(4-methylpiperidin-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
CID 130313171
[(2-chlorophenyl)methyl-[2-(1,1-dioxothiolan-3-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
CID 155456713
[(2-chlorophenyl)methyl-[2-(3-methylpiperidin-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
CID 162567098
N-[(2-chlorophenyl)methyl]-3-(hydroxymethyl)-N,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 65742072
N-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)-N,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 65743468
N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-N,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 65743871

Frequently Asked Questions

What is the IUPAC name of [(2-chlorophenyl)methyl-(2-ethylsulfonylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
The IUPAC name of [(2-chlorophenyl)methyl-(2-ethylsulfonylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol (CID 130312341) is [(2-chlorophenyl)methyl-(2-ethylsulfonylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol.
What is the SMILES notation for [(2-chlorophenyl)methyl-(2-ethylsulfonylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
The canonical SMILES for [(2-chlorophenyl)methyl-(2-ethylsulfonylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol is CCS(=O)(=O)CCN(Cc1ccccc1Cl)C(O)c1cc(C(F)(F)F)n[nH]1.
What is the InChIKey of [(2-chlorophenyl)methyl-(2-ethylsulfonylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
The InChIKey is UDXIFDDJWFXRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF3N3O3S/c1-2-27(25,26)8-7-23(10-11-5-3-4-6-12(11)17)15(24)13-9-14(22-21-13)16(18,19)20/h3-6,9,15,24H,2,7-8,10H2,1H3,(H,21,22).
What are the key properties of [(2-chlorophenyl)methyl-(2-ethylsulfonylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
[(2-chlorophenyl)methyl-(2-ethylsulfonylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol has a molecular weight of 425.86 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chlorophenyl)methyl-(2-ethylsulfonylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol is sourced from PubChem (CID 130312341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).