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

C19H14Br2N2O4 — CID 1010871

IUPAC2-[4-bromo-2-[[1-(3-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetic acid
SMILESCC1=NN(c2cccc(Br)c2)C(=O)C1=Cc1cc(Br)ccc1OCC(=O)O
InChIInChI=1S/C19H14Br2N2O4/c1-11-16(19(26)23(22-11)15-4-2-3-13(20)9-15)8-12-7-14(21)5-6-17(12)27-10-18(24)25/h2-9H,10H2,1H3,(H,24,25)
InChIKeyDSNVKFCZPXQOLH-UHFFFAOYSA-N
MW494.14 g/mol
LogP4.48
Rot. Bonds5

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

2-[4-bromo-2-[[1-(3-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetic acid (PubChem CID 1010871) has the molecular formula C19H14Br2N2O4 and a molecular weight of 494.14 g/mol. Its IUPAC name is 2-[4-bromo-2-[[1-(3-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-2-[[1-(3-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetic acid
PubChem CID1010871
Molecular FormulaC19H14Br2N2O4
Molecular Weight494.14 g/mol
Exact Mass491.93
IUPAC Name2-[4-bromo-2-[[1-(3-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetic acid
SMILESCC1=NN(c2cccc(Br)c2)C(=O)C1=Cc1cc(Br)ccc1OCC(=O)O
InChIInChI=1S/C19H14Br2N2O4/c1-11-16(19(26)23(22-11)15-4-2-3-13(20)9-15)8-12-7-14(21)5-6-17(12)27-10-18(24)25/h2-9H,10H2,1H3,(H,24,25)
InChIKeyDSNVKFCZPXQOLH-UHFFFAOYSA-N
XLogP4.48
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.14
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
3-[4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 71833380
4-[(5-bromo-2-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1366980
4-[[5-bromo-2-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 3877997
5-[(4Z)-4-[(5-bromo-2-ethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid
CID 50886744
(4E)-2-(3-bromophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 21214070
(4Z)-2-(3-bromophenyl)-4-[(2,4-dihydroxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 135699628
2-[4-chloro-2-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 7165944
2-[4-bromo-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 1335433
ethyl 2-[4-bromo-2-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate
CID 126038173
(4E)-2-(3-bromophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 21214076
3-[(4E)-4-[(5-chloro-2-ethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5441780

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[[1-(3-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-bromo-2-[[1-(3-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetic acid (CID 1010871) is 2-[4-bromo-2-[[1-(3-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-bromo-2-[[1-(3-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-bromo-2-[[1-(3-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetic acid is CC1=NN(c2cccc(Br)c2)C(=O)C1=Cc1cc(Br)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-bromo-2-[[1-(3-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is DSNVKFCZPXQOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Br2N2O4/c1-11-16(19(26)23(22-11)15-4-2-3-13(20)9-15)8-12-7-14(21)5-6-17(12)27-10-18(24)25/h2-9H,10H2,1H3,(H,24,25).
What are the key properties of 2-[4-bromo-2-[[1-(3-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetic acid?
2-[4-bromo-2-[[1-(3-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 494.14 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[[1-(3-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 1010871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).