N-[(E)-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-2-(4-fluorophenoxy)acetamide

C20H18ClFN4O2 — CID 6893283

IUPACN-[(E)-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-2-(4-fluorophenoxy)acetamide
SMILESCc1ccc(-n2nc(C)c(/C=N/NC(=O)COc3ccc(F)cc3)c2Cl)cc1
InChIInChI=1S/C20H18ClFN4O2/c1-13-3-7-16(8-4-13)26-20(21)18(14(2)25-26)11-23-24-19(27)12-28-17-9-5-15(22)6-10-17/h3-11H,12H2,1-2H3,(H,24,27)/b23-11+
InChIKeyCRVDQFHQBFDXLH-FOKLQQMPSA-N
MW400.84 g/mol
LogP3.81
Rot. Bonds6

About N-[(E)-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-2-(4-fluorophenoxy)acetamide

N-[(E)-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-2-(4-fluorophenoxy)acetamide (PubChem CID 6893283) has the molecular formula C20H18ClFN4O2 and a molecular weight of 400.84 g/mol. Its IUPAC name is N-[(E)-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-2-(4-fluorophenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-2-(4-fluorophenoxy)acetamide
PubChem CID6893283
Molecular FormulaC20H18ClFN4O2
Molecular Weight400.84 g/mol
Exact Mass400.11
IUPAC NameN-[(E)-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-2-(4-fluorophenoxy)acetamide
SMILESCc1ccc(-n2nc(C)c(/C=N/NC(=O)COc3ccc(F)cc3)c2Cl)cc1
InChIInChI=1S/C20H18ClFN4O2/c1-13-3-7-16(8-4-13)26-20(21)18(14(2)25-26)11-23-24-19(27)12-28-17-9-5-15(22)6-10-17/h3-11H,12H2,1-2H3,(H,24,27)/b23-11+
InChIKeyCRVDQFHQBFDXLH-FOKLQQMPSA-N
XLogP3.81
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 53.81
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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Related Compounds

N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-2-naphthalen-2-yloxyacetamide
CID 46662584
N-[[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-2-(2,5-dimethylphenoxy)acetamide
CID 2127415
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(3-methylphenoxy)acetamide
CID 5443754
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-naphthalen-2-yloxyacetamide
CID 1128810
2-(2-bromophenoxy)-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide
CID 56663382
N-[(E)-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 18272118
N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide
CID 2344277
N-[(Z)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-2-carboxamide
CID 8005059
N-[2-[2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]-4-fluorobenzamide
CID 5023705
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
CID 5445787
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-iodo-4-methoxyphenoxy)acetamide
CID 5440175
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 1240252

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-2-(4-fluorophenoxy)acetamide?
The IUPAC name of N-[(E)-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-2-(4-fluorophenoxy)acetamide (CID 6893283) is N-[(E)-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-2-(4-fluorophenoxy)acetamide.
What is the SMILES notation for N-[(E)-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-2-(4-fluorophenoxy)acetamide?
The canonical SMILES for N-[(E)-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-2-(4-fluorophenoxy)acetamide is Cc1ccc(-n2nc(C)c(/C=N/NC(=O)COc3ccc(F)cc3)c2Cl)cc1.
What is the InChIKey of N-[(E)-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-2-(4-fluorophenoxy)acetamide?
The InChIKey is CRVDQFHQBFDXLH-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H18ClFN4O2/c1-13-3-7-16(8-4-13)26-20(21)18(14(2)25-26)11-23-24-19(27)12-28-17-9-5-15(22)6-10-17/h3-11H,12H2,1-2H3,(H,24,27)/b23-11+.
What are the key properties of N-[(E)-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-2-(4-fluorophenoxy)acetamide?
N-[(E)-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-2-(4-fluorophenoxy)acetamide has a molecular weight of 400.84 g/mol, XLogP of 3.81, 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-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-2-(4-fluorophenoxy)acetamide is sourced from PubChem (CID 6893283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).