4-[1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazol-4-yl]oxy-N-(2,2,2-trifluoroethyl)butan-1-amine

C21H20Cl2F3N3O — CID 143309845

IUPAC4-[1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazol-4-yl]oxy-N-(2,2,2-trifluoroethyl)butan-1-amine
SMILESFC(F)(F)CNCCCCOc1cnn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H20Cl2F3N3O/c22-16-9-7-15(8-10-16)20-19(30-12-4-3-11-27-14-21(24,25)26)13-28-29(20)18-6-2-1-5-17(18)23/h1-2,5-10,13,27H,3-4,11-12,14H2
InChIKeyYXMHSBXTVYBPEE-UHFFFAOYSA-N
MW458.31 g/mol
LogP6.16
Rot. Bonds9

About 4-[1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazol-4-yl]oxy-N-(2,2,2-trifluoroethyl)butan-1-amine

4-[1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazol-4-yl]oxy-N-(2,2,2-trifluoroethyl)butan-1-amine (PubChem CID 143309845) has the molecular formula C21H20Cl2F3N3O and a molecular weight of 458.31 g/mol. Its IUPAC name is 4-[1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazol-4-yl]oxy-N-(2,2,2-trifluoroethyl)butan-1-amine.

Molecular Properties

Compound Name4-[1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazol-4-yl]oxy-N-(2,2,2-trifluoroethyl)butan-1-amine
PubChem CID143309845
Molecular FormulaC21H20Cl2F3N3O
Molecular Weight458.31 g/mol
Exact Mass457.09
IUPAC Name4-[1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazol-4-yl]oxy-N-(2,2,2-trifluoroethyl)butan-1-amine
SMILESFC(F)(F)CNCCCCOc1cnn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H20Cl2F3N3O/c22-16-9-7-15(8-10-16)20-19(30-12-4-3-11-27-14-21(24,25)26)13-28-29(20)18-6-2-1-5-17(18)23/h1-2,5-10,13,27H,3-4,11-12,14H2
InChIKeyYXMHSBXTVYBPEE-UHFFFAOYSA-N
XLogP6.16
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.31
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazol-4-yl]oxy-N-(2,2,2-trifluoroethyl)butan-1-amine?
The IUPAC name of 4-[1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazol-4-yl]oxy-N-(2,2,2-trifluoroethyl)butan-1-amine (CID 143309845) is 4-[1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazol-4-yl]oxy-N-(2,2,2-trifluoroethyl)butan-1-amine.
What is the SMILES notation for 4-[1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazol-4-yl]oxy-N-(2,2,2-trifluoroethyl)butan-1-amine?
The canonical SMILES for 4-[1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazol-4-yl]oxy-N-(2,2,2-trifluoroethyl)butan-1-amine is FC(F)(F)CNCCCCOc1cnn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 4-[1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazol-4-yl]oxy-N-(2,2,2-trifluoroethyl)butan-1-amine?
The InChIKey is YXMHSBXTVYBPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2F3N3O/c22-16-9-7-15(8-10-16)20-19(30-12-4-3-11-27-14-21(24,25)26)13-28-29(20)18-6-2-1-5-17(18)23/h1-2,5-10,13,27H,3-4,11-12,14H2.
What are the key properties of 4-[1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazol-4-yl]oxy-N-(2,2,2-trifluoroethyl)butan-1-amine?
4-[1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazol-4-yl]oxy-N-(2,2,2-trifluoroethyl)butan-1-amine has a molecular weight of 458.31 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazol-4-yl]oxy-N-(2,2,2-trifluoroethyl)butan-1-amine is sourced from PubChem (CID 143309845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).