N-[(E)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(3-fluorophenoxy)acetamide

C17H20ClFN4O2 — CID 166435192

IUPACN-[(E)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(3-fluorophenoxy)acetamide
SMILESCCCCn1nc(C)c(/C=N/NC(=O)COc2cccc(F)c2)c1Cl
InChIInChI=1S/C17H20ClFN4O2/c1-3-4-8-23-17(18)15(12(2)22-23)10-20-21-16(24)11-25-14-7-5-6-13(19)9-14/h5-7,9-10H,3-4,8,11H2,1-2H3,(H,21,24)/b20-10+
InChIKeyDOCBHHQZSULONS-KEBDBYFISA-N
MW366.82 g/mol
LogP3.31
Rot. Bonds8

About N-[(E)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(3-fluorophenoxy)acetamide

N-[(E)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(3-fluorophenoxy)acetamide (PubChem CID 166435192) has the molecular formula C17H20ClFN4O2 and a molecular weight of 366.82 g/mol. Its IUPAC name is N-[(E)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(3-fluorophenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(3-fluorophenoxy)acetamide
PubChem CID166435192
Molecular FormulaC17H20ClFN4O2
Molecular Weight366.82 g/mol
Exact Mass366.13
IUPAC NameN-[(E)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(3-fluorophenoxy)acetamide
SMILESCCCCn1nc(C)c(/C=N/NC(=O)COc2cccc(F)c2)c1Cl
InChIInChI=1S/C17H20ClFN4O2/c1-3-4-8-23-17(18)15(12(2)22-23)10-20-21-16(24)11-25-14-7-5-6-13(19)9-14/h5-7,9-10H,3-4,8,11H2,1-2H3,(H,21,24)/b20-10+
InChIKeyDOCBHHQZSULONS-KEBDBYFISA-N
XLogP3.31
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.82
LogP ≤ 53.31
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'}

Analyze N-[(E)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(3-fluorophenoxy)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-fluorophenoxy)-N-[(Z)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]acetamide
CID 9240663
N-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 9316254
N-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]pyridine-2-carboxamide
CID 9015692
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(3-methylphenoxy)acetamide
CID 5443754
N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-2-naphthalen-2-yloxyacetamide
CID 46662584
N-[(E)-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-2-(4-fluorophenoxy)acetamide
CID 6893283
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-naphthalen-2-yloxyacetamide
CID 1128810
4-bromo-N-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 8983324
2-(3-fluorophenoxy)-N-pentylacetamide
CID 110756252
methyl 4-[(Z)-[[2-(3-fluorophenoxy)acetyl]hydrazinylidene]methyl]benzoate
CID 9242023
3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N'-[2-(4-methylphenoxy)acetyl]prop-2-enehydrazide
CID 78780541
4-[(Z)-[[2-(3-fluorophenoxy)acetyl]hydrazinylidene]methyl]benzoic acid
CID 9241516

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(3-fluorophenoxy)acetamide?
The IUPAC name of N-[(E)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(3-fluorophenoxy)acetamide (CID 166435192) is N-[(E)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(3-fluorophenoxy)acetamide.
What is the SMILES notation for N-[(E)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(3-fluorophenoxy)acetamide?
The canonical SMILES for N-[(E)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(3-fluorophenoxy)acetamide is CCCCn1nc(C)c(/C=N/NC(=O)COc2cccc(F)c2)c1Cl.
What is the InChIKey of N-[(E)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(3-fluorophenoxy)acetamide?
The InChIKey is DOCBHHQZSULONS-KEBDBYFISA-N. The full InChI is InChI=1S/C17H20ClFN4O2/c1-3-4-8-23-17(18)15(12(2)22-23)10-20-21-16(24)11-25-14-7-5-6-13(19)9-14/h5-7,9-10H,3-4,8,11H2,1-2H3,(H,21,24)/b20-10+.
What are the key properties of N-[(E)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(3-fluorophenoxy)acetamide?
N-[(E)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(3-fluorophenoxy)acetamide has a molecular weight of 366.82 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(3-fluorophenoxy)acetamide is sourced from PubChem (CID 166435192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).