5-[(4Z)-4-[(5-bromo-2-ethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid

C20H16BrClN2O4 — CID 50886744

IUPAC5-[(4Z)-4-[(5-bromo-2-ethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid
SMILESCCOc1ccc(Br)cc1/C=C1\C(=O)N(c2ccc(Cl)c(C(=O)O)c2)N=C1C
InChIInChI=1S/C20H16BrClN2O4/c1-3-28-18-7-4-13(21)8-12(18)9-15-11(2)23-24(19(15)25)14-5-6-17(22)16(10-14)20(26)27/h4-10H,3H2,1-2H3,(H,26,27)/b15-9-
InChIKeyUPNYRXSDUDEVPB-DHDCSXOGSA-N
MW463.72 g/mol
LogP5.01
Rot. Bonds5

About 5-[(4Z)-4-[(5-bromo-2-ethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid

5-[(4Z)-4-[(5-bromo-2-ethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid (PubChem CID 50886744) has the molecular formula C20H16BrClN2O4 and a molecular weight of 463.72 g/mol. Its IUPAC name is 5-[(4Z)-4-[(5-bromo-2-ethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[(4Z)-4-[(5-bromo-2-ethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid
PubChem CID50886744
Molecular FormulaC20H16BrClN2O4
Molecular Weight463.72 g/mol
Exact Mass462.00
IUPAC Name5-[(4Z)-4-[(5-bromo-2-ethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid
SMILESCCOc1ccc(Br)cc1/C=C1\C(=O)N(c2ccc(Cl)c(C(=O)O)c2)N=C1C
InChIInChI=1S/C20H16BrClN2O4/c1-3-28-18-7-4-13(21)8-12(18)9-15-11(2)23-24(19(15)25)14-5-6-17(22)16(10-14)20(26)27/h4-10H,3H2,1-2H3,(H,26,27)/b15-9-
InChIKeyUPNYRXSDUDEVPB-DHDCSXOGSA-N
XLogP5.01
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.72
LogP ≤ 55.01
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

5-[(4E)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid
CID 98438046
2-chloro-5-[(4Z)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1253835
2-chloro-5-[(4E)-4-[(2-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 135615657
2-chloro-5-[4-[(2-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1253034
2-chloro-5-[4-[(3-methoxy-4-propoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 3922172
3-[(4E)-4-[(5-chloro-2-ethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5441780
2-[4-bromo-2-[[1-(3-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetic acid
CID 1010871
2-chloro-5-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 98194963
3-[4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 71833380
2-[4-bromo-2-[(Z)-[1-(2-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetic acid
CID 5457305
2-chloro-5-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid
CID 1104307
4-[(4Z)-4-[(2,3-dibromo-4,5-diethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 19655947

Frequently Asked Questions

What is the IUPAC name of 5-[(4Z)-4-[(5-bromo-2-ethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid?
The IUPAC name of 5-[(4Z)-4-[(5-bromo-2-ethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid (CID 50886744) is 5-[(4Z)-4-[(5-bromo-2-ethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[(4Z)-4-[(5-bromo-2-ethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid?
The canonical SMILES for 5-[(4Z)-4-[(5-bromo-2-ethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid is CCOc1ccc(Br)cc1/C=C1\C(=O)N(c2ccc(Cl)c(C(=O)O)c2)N=C1C.
What is the InChIKey of 5-[(4Z)-4-[(5-bromo-2-ethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid?
The InChIKey is UPNYRXSDUDEVPB-DHDCSXOGSA-N. The full InChI is InChI=1S/C20H16BrClN2O4/c1-3-28-18-7-4-13(21)8-12(18)9-15-11(2)23-24(19(15)25)14-5-6-17(22)16(10-14)20(26)27/h4-10H,3H2,1-2H3,(H,26,27)/b15-9-.
What are the key properties of 5-[(4Z)-4-[(5-bromo-2-ethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid?
5-[(4Z)-4-[(5-bromo-2-ethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid has a molecular weight of 463.72 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4Z)-4-[(5-bromo-2-ethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid is sourced from PubChem (CID 50886744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).