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

C22H17ClN2O5 — CID 50887029

IUPAC2-chloro-5-[(4Z)-4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESC#CCOc1c(/C=C2\C(=O)N(c3ccc(Cl)c(C(=O)O)c3)N=C2C)cccc1OC
InChIInChI=1S/C22H17ClN2O5/c1-4-10-30-20-14(6-5-7-19(20)29-3)11-16-13(2)24-25(21(16)26)15-8-9-18(23)17(12-15)22(27)28/h1,5-9,11-12H,10H2,2-3H3,(H,27,28)/b16-11-
InChIKeyVFWCUZXSQAFNSC-WJDWOHSUSA-N
MW424.84 g/mol
LogP3.86
Rot. Bonds6

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

2-chloro-5-[(4Z)-4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 50887029) has the molecular formula C22H17ClN2O5 and a molecular weight of 424.84 g/mol. Its IUPAC name is 2-chloro-5-[(4Z)-4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(4Z)-4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
PubChem CID50887029
Molecular FormulaC22H17ClN2O5
Molecular Weight424.84 g/mol
Exact Mass424.08
IUPAC Name2-chloro-5-[(4Z)-4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESC#CCOc1c(/C=C2\C(=O)N(c3ccc(Cl)c(C(=O)O)c3)N=C2C)cccc1OC
InChIInChI=1S/C22H17ClN2O5/c1-4-10-30-20-14(6-5-7-19(20)29-3)11-16-13(2)24-25(21(16)26)15-8-9-18(23)17(12-15)22(27)28/h1,5-9,11-12H,10H2,2-3H3,(H,27,28)/b16-11-
InChIKeyVFWCUZXSQAFNSC-WJDWOHSUSA-N
XLogP3.86
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.84
LogP ≤ 53.86
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-[4-[(2-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1253034
2-chloro-5-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid
CID 1104307
2-chloro-5-[(4E)-4-[(2-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 135615657
2-chloro-5-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 98194963
2-chloro-5-[4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 6737576
(4Z)-2-(4-chlorophenyl)-4-[(2,3-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 5437735
5-[(4Z)-4-[(5-bromo-2-ethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid
CID 50886744
2-chloro-5-[4-[(3-methoxy-4-propoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 3922172
2-chloro-5-[(4Z)-4-[(3-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 50886767
2-chloro-5-[(4Z)-3-methyl-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 97465870
2-[2-[(E)-[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetonitrile
CID 6536723
3-[(4E)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7462130

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(4Z)-4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[(4Z)-4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (CID 50887029) is 2-chloro-5-[(4Z)-4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(4Z)-4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[(4Z)-4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is C#CCOc1c(/C=C2\C(=O)N(c3ccc(Cl)c(C(=O)O)c3)N=C2C)cccc1OC.
What is the InChIKey of 2-chloro-5-[(4Z)-4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is VFWCUZXSQAFNSC-WJDWOHSUSA-N. The full InChI is InChI=1S/C22H17ClN2O5/c1-4-10-30-20-14(6-5-7-19(20)29-3)11-16-13(2)24-25(21(16)26)15-8-9-18(23)17(12-15)22(27)28/h1,5-9,11-12H,10H2,2-3H3,(H,27,28)/b16-11-.
What are the key properties of 2-chloro-5-[(4Z)-4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
2-chloro-5-[(4Z)-4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 424.84 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(4Z)-4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 50887029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).