[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate

C18H13ClF3N3O2 — CID 123713035

IUPAC[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate
SMILESO=C(Nc1ccccc1)OCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1
InChIInChI=1S/C18H13ClF3N3O2/c19-12-5-4-8-14(9-12)25-15(10-16(24-25)18(20,21)22)11-27-17(26)23-13-6-2-1-3-7-13/h1-10H,11H2,(H,23,26)
InChIKeyYRZREITYGXIVQL-UHFFFAOYSA-N
MW395.77 g/mol
LogP5.29
Rot. Bonds4

About [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate

[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate (PubChem CID 123713035) has the molecular formula C18H13ClF3N3O2 and a molecular weight of 395.77 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate
PubChem CID123713035
Molecular FormulaC18H13ClF3N3O2
Molecular Weight395.77 g/mol
Exact Mass395.06
IUPAC Name[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate
SMILESO=C(Nc1ccccc1)OCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1
InChIInChI=1S/C18H13ClF3N3O2/c19-12-5-4-8-14(9-12)25-15(10-16(24-25)18(20,21)22)11-27-17(26)23-13-6-2-1-3-7-13/h1-10H,11H2,(H,23,26)
InChIKeyYRZREITYGXIVQL-UHFFFAOYSA-N
XLogP5.29
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.77
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate?
The IUPAC name of [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate (CID 123713035) is [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate.
What is the SMILES notation for [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate?
The canonical SMILES for [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate is O=C(Nc1ccccc1)OCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1.
What is the InChIKey of [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate?
The InChIKey is YRZREITYGXIVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O2/c19-12-5-4-8-14(9-12)25-15(10-16(24-25)18(20,21)22)11-27-17(26)23-13-6-2-1-3-7-13/h1-10H,11H2,(H,23,26).
What are the key properties of [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate?
[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate has a molecular weight of 395.77 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate is sourced from PubChem (CID 123713035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).