N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetamide

C26H21BrClN3O4 — CID 6003927

IUPACN-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetamide
SMILESCOc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)ccc1OCC(=O)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C26H21BrClN3O4/c1-16-20(26(33)31(30-16)19-6-4-3-5-7-19)12-17-8-11-23(24(13-17)34-2)35-15-25(32)29-18-9-10-21(27)22(28)14-18/h3-14H,15H2,1-2H3,(H,29,32)/b20-12-
InChIKeyVLBMGZBKJBPIBL-NDENLUEZSA-N
MW554.83 g/mol
LogP5.93
Rot. Bonds7

About N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetamide

N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetamide (PubChem CID 6003927) has the molecular formula C26H21BrClN3O4 and a molecular weight of 554.83 g/mol. Its IUPAC name is N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetamide
PubChem CID6003927
Molecular FormulaC26H21BrClN3O4
Molecular Weight554.83 g/mol
Exact Mass553.04
IUPAC NameN-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetamide
SMILESCOc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)ccc1OCC(=O)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C26H21BrClN3O4/c1-16-20(26(33)31(30-16)19-6-4-3-5-7-19)12-17-8-11-23(24(13-17)34-2)35-15-25(32)29-18-9-10-21(27)22(28)14-18/h3-14H,15H2,1-2H3,(H,29,32)/b20-12-
InChIKeyVLBMGZBKJBPIBL-NDENLUEZSA-N
XLogP5.93
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.83
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetamide
CID 6521429
N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetamide
CID 4075865
2-[4-[(Z)-[1-(2-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 5432402
3-[(4E)-4-[[4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 19616784
2-[4-[(E)-[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 19655669
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5286690
N-(4-bromo-3-chlorophenyl)-2-[4-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 124663372
4-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 3515294
N-[4-[(4Z)-4-[[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]benzamide
CID 19655925
2-[5-[[4-[2-(4-bromo-3-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 4088018
methyl 2-[2-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 6247266
N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 126354389

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetamide?
The IUPAC name of N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetamide (CID 6003927) is N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetamide.
What is the SMILES notation for N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetamide?
The canonical SMILES for N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetamide is COc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)ccc1OCC(=O)Nc1ccc(Br)c(Cl)c1.
What is the InChIKey of N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetamide?
The InChIKey is VLBMGZBKJBPIBL-NDENLUEZSA-N. The full InChI is InChI=1S/C26H21BrClN3O4/c1-16-20(26(33)31(30-16)19-6-4-3-5-7-19)12-17-8-11-23(24(13-17)34-2)35-15-25(32)29-18-9-10-21(27)22(28)14-18/h3-14H,15H2,1-2H3,(H,29,32)/b20-12-.
What are the key properties of N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetamide?
N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetamide has a molecular weight of 554.83 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 6003927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).