methyl (2S)-3-(4-hydroxyphenyl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate

C32H27N3O4 — CID 174996459

IUPACmethyl (2S)-3-(4-hydroxyphenyl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc2ccccc2c1
InChIInChI=1S/C32H27N3O4/c1-39-32(38)29(19-22-11-16-28(36)17-12-22)33-30(37)18-15-26-21-35(27-9-3-2-4-10-27)34-31(26)25-14-13-23-7-5-6-8-24(23)20-25/h2-18,20-21,29,36H,19H2,1H3,(H,33,37)/b18-15+/t29-/m0/s1
InChIKeyFDYTUZGRMJQKNS-UUPRAJRISA-N
MW517.59 g/mol
LogP5.31
Rot. Bonds8

About methyl (2S)-3-(4-hydroxyphenyl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate

methyl (2S)-3-(4-hydroxyphenyl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate (PubChem CID 174996459) has the molecular formula C32H27N3O4 and a molecular weight of 517.59 g/mol. Its IUPAC name is methyl (2S)-3-(4-hydroxyphenyl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-hydroxyphenyl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate
PubChem CID174996459
Molecular FormulaC32H27N3O4
Molecular Weight517.59 g/mol
Exact Mass517.20
IUPAC Namemethyl (2S)-3-(4-hydroxyphenyl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc2ccccc2c1
InChIInChI=1S/C32H27N3O4/c1-39-32(38)29(19-22-11-16-28(36)17-12-22)33-30(37)18-15-26-21-35(27-9-3-2-4-10-27)34-31(26)25-14-13-23-7-5-6-8-24(23)20-25/h2-18,20-21,29,36H,19H2,1H3,(H,33,37)/b18-15+/t29-/m0/s1
InChIKeyFDYTUZGRMJQKNS-UUPRAJRISA-N
XLogP5.31
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.59
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(1H-indol-3-yl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate
CID 175449819
3-methyl-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]butanoic acid
CID 175449834
3-(1H-imidazol-5-yl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid
CID 174998503
(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
N-benzyl-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 1340100
3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-pentan-3-ylprop-2-enamide
CID 5206073
(Z)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)-1-piperidin-1-ylprop-2-en-1-one
CID 2423864
methyl 2-[[(Z)-3-[3-(4-aminophenyl)-1-(3-chlorophenyl)pyrazol-4-yl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 175455616
methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 132525825
ethyl N-[2-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]ethyl]carbamate
CID 56557533

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-hydroxyphenyl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(4-hydroxyphenyl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate (CID 174996459) is methyl (2S)-3-(4-hydroxyphenyl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(4-hydroxyphenyl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(4-hydroxyphenyl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc2ccccc2c1.
What is the InChIKey of methyl (2S)-3-(4-hydroxyphenyl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate?
The InChIKey is FDYTUZGRMJQKNS-UUPRAJRISA-N. The full InChI is InChI=1S/C32H27N3O4/c1-39-32(38)29(19-22-11-16-28(36)17-12-22)33-30(37)18-15-26-21-35(27-9-3-2-4-10-27)34-31(26)25-14-13-23-7-5-6-8-24(23)20-25/h2-18,20-21,29,36H,19H2,1H3,(H,33,37)/b18-15+/t29-/m0/s1.
What are the key properties of methyl (2S)-3-(4-hydroxyphenyl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate?
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate has a molecular weight of 517.59 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-hydroxyphenyl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 174996459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).