N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(3,5-difluoro-4-hydroxyphenyl)acetamide

C19H13ClF5N3O2 — CID 87087896

IUPACN-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(3,5-difluoro-4-hydroxyphenyl)acetamide
SMILESO=C(Cc1cc(F)c(O)c(F)c1)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1
InChIInChI=1S/C19H13ClF5N3O2/c20-11-2-1-3-12(7-11)28-13(8-16(27-28)19(23,24)25)9-26-17(29)6-10-4-14(21)18(30)15(22)5-10/h1-5,7-8,30H,6,9H2,(H,26,29)
InChIKeyCSRRUYYNTUIVGK-UHFFFAOYSA-N
MW445.78 g/mol
LogP4.39
Rot. Bonds5

About N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(3,5-difluoro-4-hydroxyphenyl)acetamide

N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(3,5-difluoro-4-hydroxyphenyl)acetamide (PubChem CID 87087896) has the molecular formula C19H13ClF5N3O2 and a molecular weight of 445.78 g/mol. Its IUPAC name is N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(3,5-difluoro-4-hydroxyphenyl)acetamide.

Molecular Properties

Compound NameN-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(3,5-difluoro-4-hydroxyphenyl)acetamide
PubChem CID87087896
Molecular FormulaC19H13ClF5N3O2
Molecular Weight445.78 g/mol
Exact Mass445.06
IUPAC NameN-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(3,5-difluoro-4-hydroxyphenyl)acetamide
SMILESO=C(Cc1cc(F)c(O)c(F)c1)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1
InChIInChI=1S/C19H13ClF5N3O2/c20-11-2-1-3-12(7-11)28-13(8-16(27-28)19(23,24)25)9-26-17(29)6-10-4-14(21)18(30)15(22)5-10/h1-5,7-8,30H,6,9H2,(H,26,29)
InChIKeyCSRRUYYNTUIVGK-UHFFFAOYSA-N
XLogP4.39
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.78
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(3,5-difluoro-4-hydroxyphenyl)acetamide?
The IUPAC name of N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(3,5-difluoro-4-hydroxyphenyl)acetamide (CID 87087896) is N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(3,5-difluoro-4-hydroxyphenyl)acetamide.
What is the SMILES notation for N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(3,5-difluoro-4-hydroxyphenyl)acetamide?
The canonical SMILES for N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(3,5-difluoro-4-hydroxyphenyl)acetamide is O=C(Cc1cc(F)c(O)c(F)c1)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1.
What is the InChIKey of N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(3,5-difluoro-4-hydroxyphenyl)acetamide?
The InChIKey is CSRRUYYNTUIVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF5N3O2/c20-11-2-1-3-12(7-11)28-13(8-16(27-28)19(23,24)25)9-26-17(29)6-10-4-14(21)18(30)15(22)5-10/h1-5,7-8,30H,6,9H2,(H,26,29).
What are the key properties of N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(3,5-difluoro-4-hydroxyphenyl)acetamide?
N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(3,5-difluoro-4-hydroxyphenyl)acetamide has a molecular weight of 445.78 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(3,5-difluoro-4-hydroxyphenyl)acetamide is sourced from PubChem (CID 87087896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).