N-[2-(2,4-dichlorophenyl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

C15H16Cl2N4O3 — CID 2432079

IUPACN-[2-(2,4-dichlorophenyl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)NCCc2ccc(Cl)cc2Cl)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H16Cl2N4O3/c1-9-15(21(23)24)10(2)20(19-9)8-14(22)18-6-5-11-3-4-12(16)7-13(11)17/h3-4,7H,5-6,8H2,1-2H3,(H,18,22)
InChIKeyAIPOBIFTQNGIBF-UHFFFAOYSA-N
MW371.22 g/mol
LogP3.07
Rot. Bonds6

About N-[2-(2,4-dichlorophenyl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

N-[2-(2,4-dichlorophenyl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 2432079) has the molecular formula C15H16Cl2N4O3 and a molecular weight of 371.22 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
PubChem CID2432079
Molecular FormulaC15H16Cl2N4O3
Molecular Weight371.22 g/mol
Exact Mass370.06
IUPAC NameN-[2-(2,4-dichlorophenyl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)NCCc2ccc(Cl)cc2Cl)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H16Cl2N4O3/c1-9-15(21(23)24)10(2)20(19-9)8-14(22)18-6-5-11-3-4-12(16)7-13(11)17/h3-4,7H,5-6,8H2,1-2H3,(H,18,22)
InChIKeyAIPOBIFTQNGIBF-UHFFFAOYSA-N
XLogP3.07
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.22
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(2,4-dichlorophenyl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (CID 2432079) is N-[2-(2,4-dichlorophenyl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is Cc1nn(CC(=O)NCCc2ccc(Cl)cc2Cl)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The InChIKey is AIPOBIFTQNGIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N4O3/c1-9-15(21(23)24)10(2)20(19-9)8-14(22)18-6-5-11-3-4-12(16)7-13(11)17/h3-4,7H,5-6,8H2,1-2H3,(H,18,22).
What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
N-[2-(2,4-dichlorophenyl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 371.22 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 2432079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).