3-(4-benzylidene-3-methyl-5-oxopyrazol-1-yl)benzoic acid

C18H14N2O3 — CID 71833393

IUPAC3-(4-benzylidene-3-methyl-5-oxopyrazol-1-yl)benzoic acid
SMILESCC1=NN(c2cccc(C(=O)O)c2)C(=O)C1=Cc1ccccc1
InChIInChI=1S/C18H14N2O3/c1-12-16(10-13-6-3-2-4-7-13)17(21)20(19-12)15-9-5-8-14(11-15)18(22)23/h2-11H,1H3,(H,22,23)
InChIKeyYCGQIPPWYSKZGC-UHFFFAOYSA-N
MW306.32 g/mol
LogP3.19
Rot. Bonds3

About 3-(4-benzylidene-3-methyl-5-oxopyrazol-1-yl)benzoic acid

3-(4-benzylidene-3-methyl-5-oxopyrazol-1-yl)benzoic acid (PubChem CID 71833393) has the molecular formula C18H14N2O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is 3-(4-benzylidene-3-methyl-5-oxopyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(4-benzylidene-3-methyl-5-oxopyrazol-1-yl)benzoic acid
PubChem CID71833393
Molecular FormulaC18H14N2O3
Molecular Weight306.32 g/mol
Exact Mass306.10
IUPAC Name3-(4-benzylidene-3-methyl-5-oxopyrazol-1-yl)benzoic acid
SMILESCC1=NN(c2cccc(C(=O)O)c2)C(=O)C1=Cc1ccccc1
InChIInChI=1S/C18H14N2O3/c1-12-16(10-13-6-3-2-4-7-13)17(21)20(19-12)15-9-5-8-14(11-15)18(22)23/h2-11H,1H3,(H,22,23)
InChIKeyYCGQIPPWYSKZGC-UHFFFAOYSA-N
XLogP3.19
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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
CID 6537397
3-[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5346699
4-benzylidene-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 171480666
3-[(4Z)-3-methyl-4-[[4-(4-methylsulfanylpiperazin-1-yl)phenyl]methylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 143349190
3-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5346626
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)-3-methyl-5-oxo-4-[(3-prop-2-enoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid
CID 50887397
3-[(4Z)-3-methyl-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid
CID 50885062
3-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1022872
3-[(4Z)-4-[[3-bromo-4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 40852729

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylidene-3-methyl-5-oxopyrazol-1-yl)benzoic acid?
The IUPAC name of 3-(4-benzylidene-3-methyl-5-oxopyrazol-1-yl)benzoic acid (CID 71833393) is 3-(4-benzylidene-3-methyl-5-oxopyrazol-1-yl)benzoic acid.
What is the SMILES notation for 3-(4-benzylidene-3-methyl-5-oxopyrazol-1-yl)benzoic acid?
The canonical SMILES for 3-(4-benzylidene-3-methyl-5-oxopyrazol-1-yl)benzoic acid is CC1=NN(c2cccc(C(=O)O)c2)C(=O)C1=Cc1ccccc1.
What is the InChIKey of 3-(4-benzylidene-3-methyl-5-oxopyrazol-1-yl)benzoic acid?
The InChIKey is YCGQIPPWYSKZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3/c1-12-16(10-13-6-3-2-4-7-13)17(21)20(19-12)15-9-5-8-14(11-15)18(22)23/h2-11H,1H3,(H,22,23).
What are the key properties of 3-(4-benzylidene-3-methyl-5-oxopyrazol-1-yl)benzoic acid?
3-(4-benzylidene-3-methyl-5-oxopyrazol-1-yl)benzoic acid has a molecular weight of 306.32 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylidene-3-methyl-5-oxopyrazol-1-yl)benzoic acid is sourced from PubChem (CID 71833393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).