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

C18H10Cl3F3N4O4 — CID 19267963

IUPAC4-chloro-N-[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)c(Cl)c1C(F)(F)F
InChIInChI=1S/C18H10Cl3F3N4O4/c1-27-16(18(22,23)24)14(21)15(26-27)17(29)25-9-5-10(28(30)31)7-11(6-9)32-13-3-2-8(19)4-12(13)20/h2-7H,1H3,(H,25,29)
InChIKeyMYAWZFNYIWMCLB-UHFFFAOYSA-N
MW509.66 g/mol
LogP6.35
Rot. Bonds5

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

4-chloro-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 19267963) has the molecular formula C18H10Cl3F3N4O4 and a molecular weight of 509.66 g/mol. Its IUPAC name is 4-chloro-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID19267963
Molecular FormulaC18H10Cl3F3N4O4
Molecular Weight509.66 g/mol
Exact Mass507.97
IUPAC Name4-chloro-N-[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)c(Cl)c1C(F)(F)F
InChIInChI=1S/C18H10Cl3F3N4O4/c1-27-16(18(22,23)24)14(21)15(26-27)17(29)25-9-5-10(28(30)31)7-11(6-9)32-13-3-2-8(19)4-12(13)20/h2-7H,1H3,(H,25,29)
InChIKeyMYAWZFNYIWMCLB-UHFFFAOYSA-N
XLogP6.35
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.66
LogP ≤ 56.35
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 4-chloro-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 19267963) is 4-chloro-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-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)c(Cl)c1C(F)(F)F.
What is the InChIKey of 4-chloro-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is MYAWZFNYIWMCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl3F3N4O4/c1-27-16(18(22,23)24)14(21)15(26-27)17(29)25-9-5-10(28(30)31)7-11(6-9)32-13-3-2-8(19)4-12(13)20/h2-7H,1H3,(H,25,29).
What are the key properties of 4-chloro-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
4-chloro-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 509.66 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19267963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).