4-[(E)-3-oxo-3-(3-pyrazol-1-ylpropylamino)prop-1-enyl]benzoic acid

C16H17N3O3 — CID 75469085

IUPAC4-[(E)-3-oxo-3-(3-pyrazol-1-ylpropylamino)prop-1-enyl]benzoic acid
SMILESO=C(/C=C/c1ccc(C(=O)O)cc1)NCCCn1cccn1
InChIInChI=1S/C16H17N3O3/c20-15(17-9-1-11-19-12-2-10-18-19)8-5-13-3-6-14(7-4-13)16(21)22/h2-8,10,12H,1,9,11H2,(H,17,20)(H,21,22)/b8-5+
InChIKeyUAWBRAYFIOZTBU-VMPITWQZSA-N
MW299.33 g/mol
LogP1.80
Rot. Bonds7

About 4-[(E)-3-oxo-3-(3-pyrazol-1-ylpropylamino)prop-1-enyl]benzoic acid

4-[(E)-3-oxo-3-(3-pyrazol-1-ylpropylamino)prop-1-enyl]benzoic acid (PubChem CID 75469085) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 4-[(E)-3-oxo-3-(3-pyrazol-1-ylpropylamino)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-oxo-3-(3-pyrazol-1-ylpropylamino)prop-1-enyl]benzoic acid
PubChem CID75469085
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name4-[(E)-3-oxo-3-(3-pyrazol-1-ylpropylamino)prop-1-enyl]benzoic acid
SMILESO=C(/C=C/c1ccc(C(=O)O)cc1)NCCCn1cccn1
InChIInChI=1S/C16H17N3O3/c20-15(17-9-1-11-19-12-2-10-18-19)8-5-13-3-6-14(7-4-13)16(21)22/h2-8,10,12H,1,9,11H2,(H,17,20)(H,21,22)/b8-5+
InChIKeyUAWBRAYFIOZTBU-VMPITWQZSA-N
XLogP1.80
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(3-pyrazol-1-ylpropyl)prop-2-enamide
CID 55600166
4-[3-(2-imidazol-1-ylethylamino)-3-oxoprop-1-enyl]benzoic acid;hydrochloride
CID 157466680
N-(3-pyrazol-1-ylpropyl)pyridine-4-carboxamide
CID 35285072
N-(10-pyrazol-1-yldecyl)benzamide
CID 14662167
2-hydroxy-2,2-diphenyl-N-(3-pyrazol-1-ylpropyl)acetamide
CID 110887930
(E)-N-[3-(4-bromopyrazol-1-yl)propyl]-3-(4-fluorophenyl)prop-2-enamide
CID 19295855
4-[3-[2-(1-methylbenzimidazol-2-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid
CID 91943240
tert-butyl N-(3-pyrazol-1-ylpropyl)carbamate
CID 69176267
(E)-3-(4-chlorophenyl)-N-[3-[4-[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6034169
3-methyl-N-(3-pyrazol-1-ylpropyl)benzamide
CID 19332230
(E)-N-(3-morpholin-4-ylpropyl)-3-phenylprop-2-enamide
CID 2319063
(E)-N-[3-(4-methylpyrazol-1-yl)propyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 19327964

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-oxo-3-(3-pyrazol-1-ylpropylamino)prop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-3-oxo-3-(3-pyrazol-1-ylpropylamino)prop-1-enyl]benzoic acid (CID 75469085) is 4-[(E)-3-oxo-3-(3-pyrazol-1-ylpropylamino)prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-oxo-3-(3-pyrazol-1-ylpropylamino)prop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-oxo-3-(3-pyrazol-1-ylpropylamino)prop-1-enyl]benzoic acid is O=C(/C=C/c1ccc(C(=O)O)cc1)NCCCn1cccn1.
What is the InChIKey of 4-[(E)-3-oxo-3-(3-pyrazol-1-ylpropylamino)prop-1-enyl]benzoic acid?
The InChIKey is UAWBRAYFIOZTBU-VMPITWQZSA-N. The full InChI is InChI=1S/C16H17N3O3/c20-15(17-9-1-11-19-12-2-10-18-19)8-5-13-3-6-14(7-4-13)16(21)22/h2-8,10,12H,1,9,11H2,(H,17,20)(H,21,22)/b8-5+.
What are the key properties of 4-[(E)-3-oxo-3-(3-pyrazol-1-ylpropylamino)prop-1-enyl]benzoic acid?
4-[(E)-3-oxo-3-(3-pyrazol-1-ylpropylamino)prop-1-enyl]benzoic acid has a molecular weight of 299.33 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-oxo-3-(3-pyrazol-1-ylpropylamino)prop-1-enyl]benzoic acid is sourced from PubChem (CID 75469085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).