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

C18H21ClF3N3O3S — CID 155456713

IUPAC[(2-chlorophenyl)methyl-[2-(1,1-dioxothiolan-3-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
SMILESO=S1(=O)CCC(CCN(Cc2ccccc2Cl)C(O)c2cc(C(F)(F)F)n[nH]2)C1
InChIInChI=1S/C18H21ClF3N3O3S/c19-14-4-2-1-3-13(14)10-25(7-5-12-6-8-29(27,28)11-12)17(26)15-9-16(24-23-15)18(20,21)22/h1-4,9,12,17,26H,5-8,10-11H2,(H,23,24)
InChIKeyFSDGGNZYYCQDKA-UHFFFAOYSA-N
MW451.90 g/mol
LogP3.40
Rot. Bonds7

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

[(2-chlorophenyl)methyl-[2-(1,1-dioxothiolan-3-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol (PubChem CID 155456713) has the molecular formula C18H21ClF3N3O3S and a molecular weight of 451.90 g/mol. Its IUPAC name is [(2-chlorophenyl)methyl-[2-(1,1-dioxothiolan-3-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol.

Molecular Properties

Compound Name[(2-chlorophenyl)methyl-[2-(1,1-dioxothiolan-3-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
PubChem CID155456713
Molecular FormulaC18H21ClF3N3O3S
Molecular Weight451.90 g/mol
Exact Mass451.09
IUPAC Name[(2-chlorophenyl)methyl-[2-(1,1-dioxothiolan-3-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
SMILESO=S1(=O)CCC(CCN(Cc2ccccc2Cl)C(O)c2cc(C(F)(F)F)n[nH]2)C1
InChIInChI=1S/C18H21ClF3N3O3S/c19-14-4-2-1-3-13(14)10-25(7-5-12-6-8-29(27,28)11-12)17(26)15-9-16(24-23-15)18(20,21)22/h1-4,9,12,17,26H,5-8,10-11H2,(H,23,24)
InChIKeyFSDGGNZYYCQDKA-UHFFFAOYSA-N
XLogP3.40
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.90
LogP ≤ 53.40
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-ethylsulfonylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
CID 130312341
[(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-(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

Frequently Asked Questions

What is the IUPAC name of [(2-chlorophenyl)methyl-[2-(1,1-dioxothiolan-3-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
The IUPAC name of [(2-chlorophenyl)methyl-[2-(1,1-dioxothiolan-3-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol (CID 155456713) is [(2-chlorophenyl)methyl-[2-(1,1-dioxothiolan-3-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol.
What is the SMILES notation for [(2-chlorophenyl)methyl-[2-(1,1-dioxothiolan-3-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
The canonical SMILES for [(2-chlorophenyl)methyl-[2-(1,1-dioxothiolan-3-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol is O=S1(=O)CCC(CCN(Cc2ccccc2Cl)C(O)c2cc(C(F)(F)F)n[nH]2)C1.
What is the InChIKey of [(2-chlorophenyl)methyl-[2-(1,1-dioxothiolan-3-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
The InChIKey is FSDGGNZYYCQDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF3N3O3S/c19-14-4-2-1-3-13(14)10-25(7-5-12-6-8-29(27,28)11-12)17(26)15-9-16(24-23-15)18(20,21)22/h1-4,9,12,17,26H,5-8,10-11H2,(H,23,24).
What are the key properties of [(2-chlorophenyl)methyl-[2-(1,1-dioxothiolan-3-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
[(2-chlorophenyl)methyl-[2-(1,1-dioxothiolan-3-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol has a molecular weight of 451.90 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chlorophenyl)methyl-[2-(1,1-dioxothiolan-3-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol is sourced from PubChem (CID 155456713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).