4-[1,3-dimethyl-4-(2,4,6-trifluorophenyl)pyrazol-5-yl]oxy-3,5-difluoroaniline

C17H12F5N3O — CID 67136016

IUPAC4-[1,3-dimethyl-4-(2,4,6-trifluorophenyl)pyrazol-5-yl]oxy-3,5-difluoroaniline
SMILESCc1nn(C)c(Oc2c(F)cc(N)cc2F)c1-c1c(F)cc(F)cc1F
InChIInChI=1S/C17H12F5N3O/c1-7-14(15-10(19)3-8(18)4-11(15)20)17(25(2)24-7)26-16-12(21)5-9(23)6-13(16)22/h3-6H,23H2,1-2H3
InChIKeyCCIUWADBFOJMDR-UHFFFAOYSA-N
MW369.29 g/mol
LogP4.47
Rot. Bonds3

About 4-[1,3-dimethyl-4-(2,4,6-trifluorophenyl)pyrazol-5-yl]oxy-3,5-difluoroaniline

4-[1,3-dimethyl-4-(2,4,6-trifluorophenyl)pyrazol-5-yl]oxy-3,5-difluoroaniline (PubChem CID 67136016) has the molecular formula C17H12F5N3O and a molecular weight of 369.29 g/mol. Its IUPAC name is 4-[1,3-dimethyl-4-(2,4,6-trifluorophenyl)pyrazol-5-yl]oxy-3,5-difluoroaniline.

Molecular Properties

Compound Name4-[1,3-dimethyl-4-(2,4,6-trifluorophenyl)pyrazol-5-yl]oxy-3,5-difluoroaniline
PubChem CID67136016
Molecular FormulaC17H12F5N3O
Molecular Weight369.29 g/mol
Exact Mass369.09
IUPAC Name4-[1,3-dimethyl-4-(2,4,6-trifluorophenyl)pyrazol-5-yl]oxy-3,5-difluoroaniline
SMILESCc1nn(C)c(Oc2c(F)cc(N)cc2F)c1-c1c(F)cc(F)cc1F
InChIInChI=1S/C17H12F5N3O/c1-7-14(15-10(19)3-8(18)4-11(15)20)17(25(2)24-7)26-16-12(21)5-9(23)6-13(16)22/h3-6H,23H2,1-2H3
InChIKeyCCIUWADBFOJMDR-UHFFFAOYSA-N
XLogP4.47
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.29
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1,3-dimethyl-4-(2,4,6-trifluorophenyl)pyrazol-5-yl]oxy-3,5-difluoroaniline?
The IUPAC name of 4-[1,3-dimethyl-4-(2,4,6-trifluorophenyl)pyrazol-5-yl]oxy-3,5-difluoroaniline (CID 67136016) is 4-[1,3-dimethyl-4-(2,4,6-trifluorophenyl)pyrazol-5-yl]oxy-3,5-difluoroaniline.
What is the SMILES notation for 4-[1,3-dimethyl-4-(2,4,6-trifluorophenyl)pyrazol-5-yl]oxy-3,5-difluoroaniline?
The canonical SMILES for 4-[1,3-dimethyl-4-(2,4,6-trifluorophenyl)pyrazol-5-yl]oxy-3,5-difluoroaniline is Cc1nn(C)c(Oc2c(F)cc(N)cc2F)c1-c1c(F)cc(F)cc1F.
What is the InChIKey of 4-[1,3-dimethyl-4-(2,4,6-trifluorophenyl)pyrazol-5-yl]oxy-3,5-difluoroaniline?
The InChIKey is CCIUWADBFOJMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F5N3O/c1-7-14(15-10(19)3-8(18)4-11(15)20)17(25(2)24-7)26-16-12(21)5-9(23)6-13(16)22/h3-6H,23H2,1-2H3.
What are the key properties of 4-[1,3-dimethyl-4-(2,4,6-trifluorophenyl)pyrazol-5-yl]oxy-3,5-difluoroaniline?
4-[1,3-dimethyl-4-(2,4,6-trifluorophenyl)pyrazol-5-yl]oxy-3,5-difluoroaniline has a molecular weight of 369.29 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-dimethyl-4-(2,4,6-trifluorophenyl)pyrazol-5-yl]oxy-3,5-difluoroaniline is sourced from PubChem (CID 67136016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).