3-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid

C19H14N2O5 — CID 5346626

IUPAC3-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C19H14N2O5/c1-11-15(7-12-5-6-16-17(8-12)26-10-25-16)18(22)21(20-11)14-4-2-3-13(9-14)19(23)24/h2-9H,10H2,1H3,(H,23,24)/b15-7-
InChIKeySDTALAAOTIVAGO-CHHVJCJISA-N
MW350.33 g/mol
LogP2.92
Rot. Bonds3

About 3-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid

3-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 5346626) has the molecular formula C19H14N2O5 and a molecular weight of 350.33 g/mol. Its IUPAC name is 3-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid
PubChem CID5346626
Molecular FormulaC19H14N2O5
Molecular Weight350.33 g/mol
Exact Mass350.09
IUPAC Name3-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C19H14N2O5/c1-11-15(7-12-5-6-16-17(8-12)26-10-25-16)18(22)21(20-11)14-4-2-3-13(9-14)19(23)24/h2-9H,10H2,1H3,(H,23,24)/b15-7-
InChIKeySDTALAAOTIVAGO-CHHVJCJISA-N
XLogP2.92
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 52.92
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

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3-(4-benzylidene-3-methyl-5-oxopyrazol-1-yl)benzoic acid
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3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 5395422
3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
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(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-chlorophenyl)-5-methylpyrazol-3-one
CID 5400944
3-[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5346699
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-[(4Z)-4-[[3-bromo-4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 40852729
3-[(4Z)-3-methyl-4-[[4-(4-methylsulfanylpiperazin-1-yl)phenyl]methylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 143349190
3-[(4Z)-3-methyl-5-oxo-4-[(3-prop-2-enoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid
CID 50887397
3-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1022872

Frequently Asked Questions

What is the IUPAC name of 3-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid (CID 5346626) is 3-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid is CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc2c(c1)OCO2.
What is the InChIKey of 3-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is SDTALAAOTIVAGO-CHHVJCJISA-N. The full InChI is InChI=1S/C19H14N2O5/c1-11-15(7-12-5-6-16-17(8-12)26-10-25-16)18(22)21(20-11)14-4-2-3-13(9-14)19(23)24/h2-9H,10H2,1H3,(H,23,24)/b15-7-.
What are the key properties of 3-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
3-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 350.33 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 5346626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).