2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]acetamide

C18H12Cl3N5O6 — CID 3099439

IUPAC2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]acetamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H12Cl3N5O6/c1-9-17(21)18(26(30)31)23-24(9)8-16(27)22-11-5-12(25(28)29)7-13(6-11)32-15-3-2-10(19)4-14(15)20/h2-7H,8H2,1H3,(H,22,27)
InChIKeyUWSULCXJUDAIRX-UHFFFAOYSA-N
MW500.68 g/mol
LogP5.40
Rot. Bonds7

About 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]acetamide

2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]acetamide (PubChem CID 3099439) has the molecular formula C18H12Cl3N5O6 and a molecular weight of 500.68 g/mol. Its IUPAC name is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]acetamide
PubChem CID3099439
Molecular FormulaC18H12Cl3N5O6
Molecular Weight500.68 g/mol
Exact Mass498.99
IUPAC Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]acetamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H12Cl3N5O6/c1-9-17(21)18(26(30)31)23-24(9)8-16(27)22-11-5-12(25(28)29)7-13(6-11)32-15-3-2-10(19)4-14(15)20/h2-7H,8H2,1H3,(H,22,27)
InChIKeyUWSULCXJUDAIRX-UHFFFAOYSA-N
XLogP5.40
TPSA142.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]acetamide?
The IUPAC name of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]acetamide (CID 3099439) is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]acetamide.
What is the SMILES notation for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]acetamide?
The canonical SMILES for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]acetamide is Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]acetamide?
The InChIKey is UWSULCXJUDAIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl3N5O6/c1-9-17(21)18(26(30)31)23-24(9)8-16(27)22-11-5-12(25(28)29)7-13(6-11)32-15-3-2-10(19)4-14(15)20/h2-7H,8H2,1H3,(H,22,27).
What are the key properties of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]acetamide?
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]acetamide has a molecular weight of 500.68 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]acetamide is sourced from PubChem (CID 3099439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).