3-(1H-imidazol-5-yl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid

C28H23N5O3 — CID 174998503

IUPAC3-(1H-imidazol-5-yl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc2ccccc2c1)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C28H23N5O3/c34-26(31-25(28(35)36)15-23-16-29-18-30-23)13-12-22-17-33(24-8-2-1-3-9-24)32-27(22)21-11-10-19-6-4-5-7-20(19)14-21/h1-14,16-18,25H,15H2,(H,29,30)(H,31,34)(H,35,36)/b13-12+
InChIKeyGFRSIMSTHKLSFF-OUKQBFOZSA-N
MW477.52 g/mol
LogP4.24
Rot. Bonds8

About 3-(1H-imidazol-5-yl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid

3-(1H-imidazol-5-yl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid (PubChem CID 174998503) has the molecular formula C28H23N5O3 and a molecular weight of 477.52 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid
PubChem CID174998503
Molecular FormulaC28H23N5O3
Molecular Weight477.52 g/mol
Exact Mass477.18
IUPAC Name3-(1H-imidazol-5-yl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc2ccccc2c1)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C28H23N5O3/c34-26(31-25(28(35)36)15-23-16-29-18-30-23)13-12-22-17-33(24-8-2-1-3-9-24)32-27(22)21-11-10-19-6-4-5-7-20(19)14-21/h1-14,16-18,25H,15H2,(H,29,30)(H,31,34)(H,35,36)/b13-12+
InChIKeyGFRSIMSTHKLSFF-OUKQBFOZSA-N
XLogP4.24
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]butanoic acid
CID 175449834
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate
CID 174996459
(Z)-N,N-diethyl-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 175921342
(Z)-N-(3-acetylphenyl)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 174996487
(2S)-2-[3-[3-(4-chloro-2,6-difluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoylamino]-3-phenylpropanoic acid
CID 174996417
(2R)-2-(hexa-2,4-dienoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 104894210
(E)-3-(furan-2-yl)-N-[3-[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]prop-2-enamide
CID 18830607
CID 44519951
CID 44519951
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9300145
(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-pyridin-3-ylprop-2-enamide
CID 26592504
3-(1,3-diphenylpyrazol-4-yl)-N-(phenylcarbamothioyl)prop-2-enamide
CID 3645403
(E)-N-tert-butyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 78777734

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-(1H-imidazol-5-yl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid (CID 174998503) is 3-(1H-imidazol-5-yl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-(1H-imidazol-5-yl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-(1H-imidazol-5-yl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid is O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc2ccccc2c1)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 3-(1H-imidazol-5-yl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is GFRSIMSTHKLSFF-OUKQBFOZSA-N. The full InChI is InChI=1S/C28H23N5O3/c34-26(31-25(28(35)36)15-23-16-29-18-30-23)13-12-22-17-33(24-8-2-1-3-9-24)32-27(22)21-11-10-19-6-4-5-7-20(19)14-21/h1-14,16-18,25H,15H2,(H,29,30)(H,31,34)(H,35,36)/b13-12+.
What are the key properties of 3-(1H-imidazol-5-yl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid?
3-(1H-imidazol-5-yl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 477.52 g/mol, XLogP of 4.24, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 174998503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).