2-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide

C14H14Cl3N3O — CID 844575

IUPAC2-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
SMILESCc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)CCl
InChIInChI=1S/C14H14Cl3N3O/c1-8-14(18-13(21)6-15)9(2)20(19-8)7-10-3-4-11(16)5-12(10)17/h3-5H,6-7H2,1-2H3,(H,18,21)
InChIKeyFZASWUJFYQIWBM-UHFFFAOYSA-N
MW346.65 g/mol
LogP4.03
Rot. Bonds4

About 2-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide

2-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide (PubChem CID 844575) has the molecular formula C14H14Cl3N3O and a molecular weight of 346.65 g/mol. Its IUPAC name is 2-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
PubChem CID844575
Molecular FormulaC14H14Cl3N3O
Molecular Weight346.65 g/mol
Exact Mass345.02
IUPAC Name2-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
SMILESCc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)CCl
InChIInChI=1S/C14H14Cl3N3O/c1-8-14(18-13(21)6-15)9(2)20(19-8)7-10-3-4-11(16)5-12(10)17/h3-5H,6-7H2,1-2H3,(H,18,21)
InChIKeyFZASWUJFYQIWBM-UHFFFAOYSA-N
XLogP4.03
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.65
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide?
The IUPAC name of 2-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide (CID 844575) is 2-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide?
The canonical SMILES for 2-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide is Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)CCl.
What is the InChIKey of 2-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide?
The InChIKey is FZASWUJFYQIWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl3N3O/c1-8-14(18-13(21)6-15)9(2)20(19-8)7-10-3-4-11(16)5-12(10)17/h3-5H,6-7H2,1-2H3,(H,18,21).
What are the key properties of 2-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide?
2-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide has a molecular weight of 346.65 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide is sourced from PubChem (CID 844575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).