3-[(4Z)-3-methyl-5-oxo-4-[(3-prop-2-enoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid

C21H18N2O4 — CID 50887397

IUPAC3-[(4Z)-3-methyl-5-oxo-4-[(3-prop-2-enoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid
SMILESC=CCOc1cccc(/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2C)c1
InChIInChI=1S/C21H18N2O4/c1-3-10-27-18-9-4-6-15(11-18)12-19-14(2)22-23(20(19)24)17-8-5-7-16(13-17)21(25)26/h3-9,11-13H,1,10H2,2H3,(H,25,26)/b19-12-
InChIKeyRDTUEZYBHDBSOJ-UNOMPAQXSA-N
MW362.39 g/mol
LogP3.76
Rot. Bonds6

About 3-[(4Z)-3-methyl-5-oxo-4-[(3-prop-2-enoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid

3-[(4Z)-3-methyl-5-oxo-4-[(3-prop-2-enoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid (PubChem CID 50887397) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 3-[(4Z)-3-methyl-5-oxo-4-[(3-prop-2-enoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(4Z)-3-methyl-5-oxo-4-[(3-prop-2-enoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid
PubChem CID50887397
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name3-[(4Z)-3-methyl-5-oxo-4-[(3-prop-2-enoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid
SMILESC=CCOc1cccc(/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2C)c1
InChIInChI=1S/C21H18N2O4/c1-3-10-27-18-9-4-6-15(11-18)12-19-14(2)22-23(20(19)24)17-8-5-7-16(13-17)21(25)26/h3-9,11-13H,1,10H2,2H3,(H,25,26)/b19-12-
InChIKeyRDTUEZYBHDBSOJ-UNOMPAQXSA-N
XLogP3.76
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.76
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-benzylidene-3-methyl-5-oxopyrazol-1-yl)benzoic acid
CID 71833393
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3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 6537397
3-[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
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3-[(4Z)-4-[[3-bromo-4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 40852729
3-[(4E)-4-(furan-2-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 98063700
3-[(4Z)-3-methyl-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 50883755
3-[(4E)-4-[(5-chloro-2-ethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5441780
2-chloro-5-[4-[(3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
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3-[(4Z)-3-methyl-4-[[4-(4-methylsulfanylpiperazin-1-yl)phenyl]methylidene]-5-oxopyrazol-1-yl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[(4Z)-3-methyl-5-oxo-4-[(3-prop-2-enoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[(4Z)-3-methyl-5-oxo-4-[(3-prop-2-enoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid (CID 50887397) is 3-[(4Z)-3-methyl-5-oxo-4-[(3-prop-2-enoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[(4Z)-3-methyl-5-oxo-4-[(3-prop-2-enoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[(4Z)-3-methyl-5-oxo-4-[(3-prop-2-enoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid is C=CCOc1cccc(/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2C)c1.
What is the InChIKey of 3-[(4Z)-3-methyl-5-oxo-4-[(3-prop-2-enoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid?
The InChIKey is RDTUEZYBHDBSOJ-UNOMPAQXSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-3-10-27-18-9-4-6-15(11-18)12-19-14(2)22-23(20(19)24)17-8-5-7-16(13-17)21(25)26/h3-9,11-13H,1,10H2,2H3,(H,25,26)/b19-12-.
What are the key properties of 3-[(4Z)-3-methyl-5-oxo-4-[(3-prop-2-enoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid?
3-[(4Z)-3-methyl-5-oxo-4-[(3-prop-2-enoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid has a molecular weight of 362.39 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z)-3-methyl-5-oxo-4-[(3-prop-2-enoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 50887397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).