4-[(4E)-4-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid

C23H22ClN3O6 — CID 19616871

IUPAC4-[(4E)-4-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid
SMILESCCCC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C/c1cc(Cl)c(OCC(N)=O)c(OC)c1
InChIInChI=1S/C23H22ClN3O6/c1-3-4-18-16(22(29)27(26-18)15-7-5-14(6-8-15)23(30)31)9-13-10-17(24)21(19(11-13)32-2)33-12-20(25)28/h5-11H,3-4,12H2,1-2H3,(H2,25,28)(H,30,31)/b16-9+
InChIKeyRSKIRGHJEPCZFJ-CXUHLZMHSA-N
MW471.90 g/mol
LogP3.50
Rot. Bonds9

About 4-[(4E)-4-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid

4-[(4E)-4-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid (PubChem CID 19616871) has the molecular formula C23H22ClN3O6 and a molecular weight of 471.90 g/mol. Its IUPAC name is 4-[(4E)-4-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4E)-4-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid
PubChem CID19616871
Molecular FormulaC23H22ClN3O6
Molecular Weight471.90 g/mol
Exact Mass471.12
IUPAC Name4-[(4E)-4-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid
SMILESCCCC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C/c1cc(Cl)c(OCC(N)=O)c(OC)c1
InChIInChI=1S/C23H22ClN3O6/c1-3-4-18-16(22(29)27(26-18)15-7-5-14(6-8-15)23(30)31)9-13-10-17(24)21(19(11-13)32-2)33-12-20(25)28/h5-11H,3-4,12H2,1-2H3,(H2,25,28)(H,30,31)/b16-9+
InChIKeyRSKIRGHJEPCZFJ-CXUHLZMHSA-N
XLogP3.50
TPSA131.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.90
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-chloro-4-[[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-methoxyphenoxy]acetamide
CID 1228883
3-[4-[[3-chloro-5-ethoxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid
CID 57359405
ethyl 4-[4-[[4-[2-(benzylamino)-2-oxoethoxy]-3-bromo-5-methoxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoate
CID 71834115
4-[(4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid
CID 135995747
ethyl 2-[2-chloro-6-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 21213067
4-[(5Z)-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid
CID 2287225
(4Z)-4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-chlorophenyl)-5-methylpyrazol-3-one
CID 6279085
4-[[2-chloro-6-methoxy-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126075156
4-[(4E)-4-[[3-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 19655728
2-chloro-5-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid
CID 1104307
4-[(4-chlorophenyl)methylidene]-2-phenyl-5-propylpyrazol-3-one
CID 2799673
methyl 3-[(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoate
CID 19655860

Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-4-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[(4E)-4-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid (CID 19616871) is 4-[(4E)-4-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[(4E)-4-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[(4E)-4-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid is CCCC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C/c1cc(Cl)c(OCC(N)=O)c(OC)c1.
What is the InChIKey of 4-[(4E)-4-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid?
The InChIKey is RSKIRGHJEPCZFJ-CXUHLZMHSA-N. The full InChI is InChI=1S/C23H22ClN3O6/c1-3-4-18-16(22(29)27(26-18)15-7-5-14(6-8-15)23(30)31)9-13-10-17(24)21(19(11-13)32-2)33-12-20(25)28/h5-11H,3-4,12H2,1-2H3,(H2,25,28)(H,30,31)/b16-9+.
What are the key properties of 4-[(4E)-4-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid?
4-[(4E)-4-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid has a molecular weight of 471.90 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-4-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid is sourced from PubChem (CID 19616871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).