2-[5-bromo-4-[[1-(2-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid

C20H16BrClN2O5 — CID 1223132

IUPAC2-[5-bromo-4-[[1-(2-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(C=C2C(=O)N(c3ccccc3Cl)N=C2C)c(Br)cc1OCC(=O)O
InChIInChI=1S/C20H16BrClN2O5/c1-11-13(20(27)24(23-11)16-6-4-3-5-15(16)22)7-12-8-17(28-2)18(9-14(12)21)29-10-19(25)26/h3-9H,10H2,1-2H3,(H,25,26)
InChIKeyWIWPXEZXJHXWQD-UHFFFAOYSA-N
MW479.71 g/mol
LogP4.38
Rot. Bonds6

About 2-[5-bromo-4-[[1-(2-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid

2-[5-bromo-4-[[1-(2-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid (PubChem CID 1223132) has the molecular formula C20H16BrClN2O5 and a molecular weight of 479.71 g/mol. Its IUPAC name is 2-[5-bromo-4-[[1-(2-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-4-[[1-(2-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid
PubChem CID1223132
Molecular FormulaC20H16BrClN2O5
Molecular Weight479.71 g/mol
Exact Mass477.99
IUPAC Name2-[5-bromo-4-[[1-(2-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(C=C2C(=O)N(c3ccccc3Cl)N=C2C)c(Br)cc1OCC(=O)O
InChIInChI=1S/C20H16BrClN2O5/c1-11-13(20(27)24(23-11)16-6-4-3-5-15(16)22)7-12-8-17(28-2)18(9-14(12)21)29-10-19(25)26/h3-9H,10H2,1-2H3,(H,25,26)
InChIKeyWIWPXEZXJHXWQD-UHFFFAOYSA-N
XLogP4.38
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.71
LogP ≤ 54.38
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

2-[4-bromo-2-[(Z)-[1-(2-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetic acid
CID 5457305
(4E)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1323050
2-[4-[(Z)-[1-(2-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 5432402
2-[5-bromo-4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 1010757
2-[5-bromo-2-methoxy-4-[(Z)-(2-oxo-1-propylindol-3-ylidene)methyl]phenoxy]acetic acid
CID 126120616
4-[(4E)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5337120
(4E)-4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126050103
(5E)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(2-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126228016
(4E)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126037604
2-[4-bromo-2-[[1-(3-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetic acid
CID 1010871
(4E)-2-(2-chlorophenyl)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 19577419
(4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 135603200

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-[[1-(2-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[5-bromo-4-[[1-(2-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid (CID 1223132) is 2-[5-bromo-4-[[1-(2-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[5-bromo-4-[[1-(2-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[5-bromo-4-[[1-(2-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid is COc1cc(C=C2C(=O)N(c3ccccc3Cl)N=C2C)c(Br)cc1OCC(=O)O.
What is the InChIKey of 2-[5-bromo-4-[[1-(2-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid?
The InChIKey is WIWPXEZXJHXWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClN2O5/c1-11-13(20(27)24(23-11)16-6-4-3-5-15(16)22)7-12-8-17(28-2)18(9-14(12)21)29-10-19(25)26/h3-9H,10H2,1-2H3,(H,25,26).
What are the key properties of 2-[5-bromo-4-[[1-(2-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid?
2-[5-bromo-4-[[1-(2-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid has a molecular weight of 479.71 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-[[1-(2-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 1223132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).