2-[5-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-3-chloroaniline

C24H17ClF3N3O3 — CID 162556143

IUPAC2-[5-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-3-chloroaniline
SMILESNc1cccc(Cl)c1-n1nc(C(F)(F)F)cc1COc1ccc(-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C24H17ClF3N3O3/c25-18-2-1-3-19(29)23(18)31-16(11-22(30-31)24(26,27)28)12-32-17-7-4-14(5-8-17)15-6-9-20-21(10-15)34-13-33-20/h1-11H,12-13,29H2
InChIKeyOLLBUBKJDATXQS-UHFFFAOYSA-N
MW487.87 g/mol
LogP6.10
Rot. Bonds5

About 2-[5-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-3-chloroaniline

2-[5-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-3-chloroaniline (PubChem CID 162556143) has the molecular formula C24H17ClF3N3O3 and a molecular weight of 487.87 g/mol. Its IUPAC name is 2-[5-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-3-chloroaniline.

Molecular Properties

Compound Name2-[5-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-3-chloroaniline
PubChem CID162556143
Molecular FormulaC24H17ClF3N3O3
Molecular Weight487.87 g/mol
Exact Mass487.09
IUPAC Name2-[5-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-3-chloroaniline
SMILESNc1cccc(Cl)c1-n1nc(C(F)(F)F)cc1COc1ccc(-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C24H17ClF3N3O3/c25-18-2-1-3-19(29)23(18)31-16(11-22(30-31)24(26,27)28)12-32-17-7-4-14(5-8-17)15-6-9-20-21(10-15)34-13-33-20/h1-11H,12-13,29H2
InChIKeyOLLBUBKJDATXQS-UHFFFAOYSA-N
XLogP6.10
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.87
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-3-chloroaniline?
The IUPAC name of 2-[5-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-3-chloroaniline (CID 162556143) is 2-[5-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-3-chloroaniline.
What is the SMILES notation for 2-[5-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-3-chloroaniline?
The canonical SMILES for 2-[5-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-3-chloroaniline is Nc1cccc(Cl)c1-n1nc(C(F)(F)F)cc1COc1ccc(-c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 2-[5-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-3-chloroaniline?
The InChIKey is OLLBUBKJDATXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N3O3/c25-18-2-1-3-19(29)23(18)31-16(11-22(30-31)24(26,27)28)12-32-17-7-4-14(5-8-17)15-6-9-20-21(10-15)34-13-33-20/h1-11H,12-13,29H2.
What are the key properties of 2-[5-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-3-chloroaniline?
2-[5-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-3-chloroaniline has a molecular weight of 487.87 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-3-chloroaniline is sourced from PubChem (CID 162556143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).