N-[(E)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(4-chlorophenoxy)acetamide

C25H19Cl2FN4O2 — CID 6873601

IUPACN-[(E)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(4-chlorophenoxy)acetamide
SMILESO=C(COc1ccc(Cl)cc1)N/N=C/c1cn(Cc2c(F)cccc2Cl)nc1-c1ccccc1
InChIInChI=1S/C25H19Cl2FN4O2/c26-19-9-11-20(12-10-19)34-16-24(33)30-29-13-18-14-32(15-21-22(27)7-4-8-23(21)28)31-25(18)17-5-2-1-3-6-17/h1-14H,15-16H2,(H,30,33)/b29-13+
InChIKeyUTFVALYBFFZADV-VFLNYLIXSA-N
MW497.36 g/mol
LogP5.57
Rot. Bonds8

About N-[(E)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(4-chlorophenoxy)acetamide

N-[(E)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(4-chlorophenoxy)acetamide (PubChem CID 6873601) has the molecular formula C25H19Cl2FN4O2 and a molecular weight of 497.36 g/mol. Its IUPAC name is N-[(E)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(4-chlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(4-chlorophenoxy)acetamide
PubChem CID6873601
Molecular FormulaC25H19Cl2FN4O2
Molecular Weight497.36 g/mol
Exact Mass496.09
IUPAC NameN-[(E)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(4-chlorophenoxy)acetamide
SMILESO=C(COc1ccc(Cl)cc1)N/N=C/c1cn(Cc2c(F)cccc2Cl)nc1-c1ccccc1
InChIInChI=1S/C25H19Cl2FN4O2/c26-19-9-11-20(12-10-19)34-16-24(33)30-29-13-18-14-32(15-21-22(27)7-4-8-23(21)28)31-25(18)17-5-2-1-3-6-17/h1-14H,15-16H2,(H,30,33)/b29-13+
InChIKeyUTFVALYBFFZADV-VFLNYLIXSA-N
XLogP5.57
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.36
LogP ≤ 55.57
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)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide
CID 19578405
2-(4-chlorophenoxy)-N-[(Z)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]acetamide
CID 9358676
N-[(Z)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 5434372
N-[(2-chloro-6-fluorophenyl)methylideneamino]-2-(4-chlorophenoxy)acetamide
CID 2695109
2-(3-chlorophenoxy)-N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide
CID 1043473
N-[(Z)-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methylideneamino]acetamide
CID 9143206
2-(3-chlorophenoxy)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide
CID 4276530
N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(4-chlorophenoxy)acetamide
CID 5458107
2-(4-chlorophenoxy)-N-[(E)-(2-methylphenyl)methylideneamino]acetamide
CID 5334474
N-[(2-bromophenyl)methylideneamino]-2-(4-chlorophenoxy)acetamide
CID 2311965
2-(4-chlorophenoxy)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6899394
N-[(E)-[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 135590240

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(4-chlorophenoxy)acetamide?
The IUPAC name of N-[(E)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(4-chlorophenoxy)acetamide (CID 6873601) is N-[(E)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(4-chlorophenoxy)acetamide.
What is the SMILES notation for N-[(E)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(4-chlorophenoxy)acetamide?
The canonical SMILES for N-[(E)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(4-chlorophenoxy)acetamide is O=C(COc1ccc(Cl)cc1)N/N=C/c1cn(Cc2c(F)cccc2Cl)nc1-c1ccccc1.
What is the InChIKey of N-[(E)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(4-chlorophenoxy)acetamide?
The InChIKey is UTFVALYBFFZADV-VFLNYLIXSA-N. The full InChI is InChI=1S/C25H19Cl2FN4O2/c26-19-9-11-20(12-10-19)34-16-24(33)30-29-13-18-14-32(15-21-22(27)7-4-8-23(21)28)31-25(18)17-5-2-1-3-6-17/h1-14H,15-16H2,(H,30,33)/b29-13+.
What are the key properties of N-[(E)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(4-chlorophenoxy)acetamide?
N-[(E)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(4-chlorophenoxy)acetamide has a molecular weight of 497.36 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(4-chlorophenoxy)acetamide is sourced from PubChem (CID 6873601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).