N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C20H15ClF3N3O4 — CID 55747639

IUPACN-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NCCOc1ccc2c(c1)OCO2)c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F
InChIInChI=1S/C20H15ClF3N3O4/c21-12-2-1-3-13(8-12)27-18(20(22,23)24)15(10-26-27)19(28)25-6-7-29-14-4-5-16-17(9-14)31-11-30-16/h1-5,8-10H,6-7,11H2,(H,25,28)
InChIKeyPKHQEPKXSCFBAB-UHFFFAOYSA-N
MW453.80 g/mol
LogP4.08
Rot. Bonds6

About N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 55747639) has the molecular formula C20H15ClF3N3O4 and a molecular weight of 453.80 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID55747639
Molecular FormulaC20H15ClF3N3O4
Molecular Weight453.80 g/mol
Exact Mass453.07
IUPAC NameN-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NCCOc1ccc2c(c1)OCO2)c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F
InChIInChI=1S/C20H15ClF3N3O4/c21-12-2-1-3-13(8-12)27-18(20(22,23)24)15(10-26-27)19(28)25-6-7-29-14-4-5-16-17(9-14)31-11-30-16/h1-5,8-10H,6-7,11H2,(H,25,28)
InChIKeyPKHQEPKXSCFBAB-UHFFFAOYSA-N
XLogP4.08
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.80
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 32937999
1-(3-chlorophenyl)-N-[2-(2-methylpropanoylamino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 33123277
1-(3-chlorophenyl)-N-[2-(3-chlorophenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46642923
1-(3-chlorophenyl)-N-[2-[di(propan-2-yl)amino]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 32535150
1-(3-chlorophenyl)-N-[2-(3,5-difluorophenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 52817908
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-chloro-6-fluorobenzamide
CID 30350377
methyl 4-[2-[[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]benzoate
CID 33248556
1-(3-chlorophenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 33103491
1-(3-chlorophenyl)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 33207160
1-(3-chlorophenyl)-N,N-dimethyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 42817677
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-chlorophenyl)acetamide
CID 30350371
1-(3-chlorophenyl)-5-(trifluoromethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide
CID 33331621

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 55747639) is N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(NCCOc1ccc2c(c1)OCO2)c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is PKHQEPKXSCFBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N3O4/c21-12-2-1-3-13(8-12)27-18(20(22,23)24)15(10-26-27)19(28)25-6-7-29-14-4-5-16-17(9-14)31-11-30-16/h1-5,8-10H,6-7,11H2,(H,25,28).
What are the key properties of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 453.80 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 55747639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).