2-benzylidene-4-(4,5-dihydro-3H-pyrazol-3-yl)-4-oxobutanoic acid

C14H14N2O3 — CID 139765903

IUPAC2-benzylidene-4-(4,5-dihydro-3H-pyrazol-3-yl)-4-oxobutanoic acid
SMILESO=C(O)C(=Cc1ccccc1)CC(=O)C1CCN=N1
InChIInChI=1S/C14H14N2O3/c17-13(12-6-7-15-16-12)9-11(14(18)19)8-10-4-2-1-3-5-10/h1-5,8,12H,6-7,9H2,(H,18,19)
InChIKeyVRAOYMFPMROLCS-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.34
Rot. Bonds5

About 2-benzylidene-4-(4,5-dihydro-3H-pyrazol-3-yl)-4-oxobutanoic acid

2-benzylidene-4-(4,5-dihydro-3H-pyrazol-3-yl)-4-oxobutanoic acid (PubChem CID 139765903) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 2-benzylidene-4-(4,5-dihydro-3H-pyrazol-3-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-benzylidene-4-(4,5-dihydro-3H-pyrazol-3-yl)-4-oxobutanoic acid
PubChem CID139765903
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name2-benzylidene-4-(4,5-dihydro-3H-pyrazol-3-yl)-4-oxobutanoic acid
SMILESO=C(O)C(=Cc1ccccc1)CC(=O)C1CCN=N1
InChIInChI=1S/C14H14N2O3/c17-13(12-6-7-15-16-12)9-11(14(18)19)8-10-4-2-1-3-5-10/h1-5,8,12H,6-7,9H2,(H,18,19)
InChIKeyVRAOYMFPMROLCS-UHFFFAOYSA-N
XLogP2.34
TPSA79.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-benzylidene-4-[(4-methylcyclohexyl)amino]-4-oxobutanoic acid
CID 139636678
2-(cyclohexylmethyl)-3-phenylprop-2-enoic acid
CID 68815602
(2E)-4-(azepan-1-yl)-2-benzylidene-4-oxobutanoic acid
CID 139610719
2-(bromomethyl)-3-phenylprop-2-enoic acid
CID 4155481
2-benzylidenebutanediamide
CID 141083330
(E)-3-(hydroxymethyl)-2-oxo-4-phenylbut-3-enoic acid
CID 138679673
(2Z)-2-benzylidene-4-phenylbutanoic acid
CID 131987108
(2E)-2-(pyridin-4-ylmethylidene)butanedioic acid
CID 82158378
(2E)-2-benzylidene-5-oxohexanoic acid
CID 134845903
(2E)-2-benzylidenehexanoic acid
CID 5354388
(2E)-2-benzylideneheptanoic acid
CID 14318164
3-phenyl-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid
CID 86246603

Frequently Asked Questions

What is the IUPAC name of 2-benzylidene-4-(4,5-dihydro-3H-pyrazol-3-yl)-4-oxobutanoic acid?
The IUPAC name of 2-benzylidene-4-(4,5-dihydro-3H-pyrazol-3-yl)-4-oxobutanoic acid (CID 139765903) is 2-benzylidene-4-(4,5-dihydro-3H-pyrazol-3-yl)-4-oxobutanoic acid.
What is the SMILES notation for 2-benzylidene-4-(4,5-dihydro-3H-pyrazol-3-yl)-4-oxobutanoic acid?
The canonical SMILES for 2-benzylidene-4-(4,5-dihydro-3H-pyrazol-3-yl)-4-oxobutanoic acid is O=C(O)C(=Cc1ccccc1)CC(=O)C1CCN=N1.
What is the InChIKey of 2-benzylidene-4-(4,5-dihydro-3H-pyrazol-3-yl)-4-oxobutanoic acid?
The InChIKey is VRAOYMFPMROLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c17-13(12-6-7-15-16-12)9-11(14(18)19)8-10-4-2-1-3-5-10/h1-5,8,12H,6-7,9H2,(H,18,19).
What are the key properties of 2-benzylidene-4-(4,5-dihydro-3H-pyrazol-3-yl)-4-oxobutanoic acid?
2-benzylidene-4-(4,5-dihydro-3H-pyrazol-3-yl)-4-oxobutanoic acid has a molecular weight of 258.28 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylidene-4-(4,5-dihydro-3H-pyrazol-3-yl)-4-oxobutanoic acid is sourced from PubChem (CID 139765903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).