2-chloro-5-[4-[(3-methoxy-4-propoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

C22H21ClN2O5 — CID 3922172

IUPAC2-chloro-5-[4-[(3-methoxy-4-propoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCCCOc1ccc(C=C2C(=O)N(c3ccc(Cl)c(C(=O)O)c3)N=C2C)cc1OC
InChIInChI=1S/C22H21ClN2O5/c1-4-9-30-19-8-5-14(11-20(19)29-3)10-16-13(2)24-25(21(16)26)15-6-7-18(23)17(12-15)22(27)28/h5-8,10-12H,4,9H2,1-3H3,(H,27,28)
InChIKeyHWUCBDWFJQRGJH-UHFFFAOYSA-N
MW428.87 g/mol
LogP4.64
Rot. Bonds7

About 2-chloro-5-[4-[(3-methoxy-4-propoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

2-chloro-5-[4-[(3-methoxy-4-propoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 3922172) has the molecular formula C22H21ClN2O5 and a molecular weight of 428.87 g/mol. Its IUPAC name is 2-chloro-5-[4-[(3-methoxy-4-propoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[4-[(3-methoxy-4-propoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
PubChem CID3922172
Molecular FormulaC22H21ClN2O5
Molecular Weight428.87 g/mol
Exact Mass428.11
IUPAC Name2-chloro-5-[4-[(3-methoxy-4-propoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCCCOc1ccc(C=C2C(=O)N(c3ccc(Cl)c(C(=O)O)c3)N=C2C)cc1OC
InChIInChI=1S/C22H21ClN2O5/c1-4-9-30-19-8-5-14(11-20(19)29-3)10-16-13(2)24-25(21(16)26)15-6-7-18(23)17(12-15)22(27)28/h5-8,10-12H,4,9H2,1-3H3,(H,27,28)
InChIKeyHWUCBDWFJQRGJH-UHFFFAOYSA-N
XLogP4.64
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 54.64
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-chloro-5-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 98194963
2-chloro-5-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid
CID 1104307
2-chloro-5-[4-[(2-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1253034
5-[(4Z)-4-[(5-bromo-2-ethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid
CID 50886744
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-[4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 135414141
(4E)-2-(4-chlorophenyl)-4-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-5-methylpyrazol-3-one
CID 21214181
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5286690
5-[(4E)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid
CID 98438046
2-chloro-5-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5428636
2-chloro-5-[(4E)-4-[(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5290264
4-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 3515294

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-[(3-methoxy-4-propoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[4-[(3-methoxy-4-propoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (CID 3922172) is 2-chloro-5-[4-[(3-methoxy-4-propoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[4-[(3-methoxy-4-propoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[4-[(3-methoxy-4-propoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is CCCOc1ccc(C=C2C(=O)N(c3ccc(Cl)c(C(=O)O)c3)N=C2C)cc1OC.
What is the InChIKey of 2-chloro-5-[4-[(3-methoxy-4-propoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is HWUCBDWFJQRGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O5/c1-4-9-30-19-8-5-14(11-20(19)29-3)10-16-13(2)24-25(21(16)26)15-6-7-18(23)17(12-15)22(27)28/h5-8,10-12H,4,9H2,1-3H3,(H,27,28).
What are the key properties of 2-chloro-5-[4-[(3-methoxy-4-propoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
2-chloro-5-[4-[(3-methoxy-4-propoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 428.87 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-[(3-methoxy-4-propoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 3922172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).