N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

C18H11Cl2F3N4O4 — CID 19267671

IUPACN-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)Nc2cc(Oc3ccc(Cl)cc3Cl)cc([N+](=O)[O-])c2)cc1C(F)(F)F
InChIInChI=1S/C18H11Cl2F3N4O4/c1-26-16(18(21,22)23)8-14(25-26)17(28)24-10-5-11(27(29)30)7-12(6-10)31-15-3-2-9(19)4-13(15)20/h2-8H,1H3,(H,24,28)
InChIKeyUNIAKKVQVMGBRT-UHFFFAOYSA-N
MW475.21 g/mol
LogP5.70
Rot. Bonds5

About N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 19267671) has the molecular formula C18H11Cl2F3N4O4 and a molecular weight of 475.21 g/mol. Its IUPAC name is N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID19267671
Molecular FormulaC18H11Cl2F3N4O4
Molecular Weight475.21 g/mol
Exact Mass474.01
IUPAC NameN-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)Nc2cc(Oc3ccc(Cl)cc3Cl)cc([N+](=O)[O-])c2)cc1C(F)(F)F
InChIInChI=1S/C18H11Cl2F3N4O4/c1-26-16(18(21,22)23)8-14(25-26)17(28)24-10-5-11(27(29)30)7-12(6-10)31-15-3-2-9(19)4-13(15)20/h2-8H,1H3,(H,24,28)
InChIKeyUNIAKKVQVMGBRT-UHFFFAOYSA-N
XLogP5.70
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.21
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 19267671) is N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is Cn1nc(C(=O)Nc2cc(Oc3ccc(Cl)cc3Cl)cc([N+](=O)[O-])c2)cc1C(F)(F)F.
What is the InChIKey of N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is UNIAKKVQVMGBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2F3N4O4/c1-26-16(18(21,22)23)8-14(25-26)17(28)24-10-5-11(27(29)30)7-12(6-10)31-15-3-2-9(19)4-13(15)20/h2-8H,1H3,(H,24,28).
What are the key properties of N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 475.21 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19267671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).