N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-methylphenoxy)acetamide

C20H19ClN4O2 — CID 6885962

IUPACN-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-methylphenoxy)acetamide
SMILESCc1ccccc1OCC(=O)N/N=C/c1c(C)nn(-c2ccccc2)c1Cl
InChIInChI=1S/C20H19ClN4O2/c1-14-8-6-7-11-18(14)27-13-19(26)23-22-12-17-15(2)24-25(20(17)21)16-9-4-3-5-10-16/h3-12H,13H2,1-2H3,(H,23,26)/b22-12+
InChIKeyOMISJANQCOPYOY-WSDLNYQXSA-N
MW382.85 g/mol
LogP3.67
Rot. Bonds6

About N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-methylphenoxy)acetamide

N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-methylphenoxy)acetamide (PubChem CID 6885962) has the molecular formula C20H19ClN4O2 and a molecular weight of 382.85 g/mol. Its IUPAC name is N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-methylphenoxy)acetamide
PubChem CID6885962
Molecular FormulaC20H19ClN4O2
Molecular Weight382.85 g/mol
Exact Mass382.12
IUPAC NameN-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-methylphenoxy)acetamide
SMILESCc1ccccc1OCC(=O)N/N=C/c1c(C)nn(-c2ccccc2)c1Cl
InChIInChI=1S/C20H19ClN4O2/c1-14-8-6-7-11-18(14)27-13-19(26)23-22-12-17-15(2)24-25(20(17)21)16-9-4-3-5-10-16/h3-12H,13H2,1-2H3,(H,23,26)/b22-12+
InChIKeyOMISJANQCOPYOY-WSDLNYQXSA-N
XLogP3.67
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-methylphenoxy)acetamide?
The IUPAC name of N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-methylphenoxy)acetamide (CID 6885962) is N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-methylphenoxy)acetamide.
What is the SMILES notation for N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-methylphenoxy)acetamide?
The canonical SMILES for N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-methylphenoxy)acetamide is Cc1ccccc1OCC(=O)N/N=C/c1c(C)nn(-c2ccccc2)c1Cl.
What is the InChIKey of N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-methylphenoxy)acetamide?
The InChIKey is OMISJANQCOPYOY-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H19ClN4O2/c1-14-8-6-7-11-18(14)27-13-19(26)23-22-12-17-15(2)24-25(20(17)21)16-9-4-3-5-10-16/h3-12H,13H2,1-2H3,(H,23,26)/b22-12+.
What are the key properties of N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-methylphenoxy)acetamide?
N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-methylphenoxy)acetamide has a molecular weight of 382.85 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-methylphenoxy)acetamide is sourced from PubChem (CID 6885962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).