[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate

C24H25N3O4 — CID 8575066

IUPAC[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
SMILESCOc1cccc(NC(=O)[C@@H](C)OC(=O)/C=C/c2c(C)nn(-c3ccccc3)c2C)c1
InChIInChI=1S/C24H25N3O4/c1-16-22(17(2)27(26-16)20-10-6-5-7-11-20)13-14-23(28)31-18(3)24(29)25-19-9-8-12-21(15-19)30-4/h5-15,18H,1-4H3,(H,25,29)/b14-13+/t18-/m1/s1
InChIKeyPGYMENPTOSPPKB-KAUXGEHWSA-N
MW419.48 g/mol
LogP4.08
Rot. Bonds7

About [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate

[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate (PubChem CID 8575066) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
PubChem CID8575066
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
SMILESCOc1cccc(NC(=O)[C@@H](C)OC(=O)/C=C/c2c(C)nn(-c3ccccc3)c2C)c1
InChIInChI=1S/C24H25N3O4/c1-16-22(17(2)27(26-16)20-10-6-5-7-11-20)13-14-23(28)31-18(3)24(29)25-19-9-8-12-21(15-19)30-4/h5-15,18H,1-4H3,(H,25,29)/b14-13+/t18-/m1/s1
InChIKeyPGYMENPTOSPPKB-KAUXGEHWSA-N
XLogP4.08
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 8881452
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 40987317
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 8881583
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 8881465
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 8881477
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 46622582
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 8574959
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 8574964
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 26914489
[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792474
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022308
[1-(4-acetylanilino)-1-oxopropan-2-yl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 46796399

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate (CID 8575066) is [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate is COc1cccc(NC(=O)[C@@H](C)OC(=O)/C=C/c2c(C)nn(-c3ccccc3)c2C)c1.
What is the InChIKey of [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The InChIKey is PGYMENPTOSPPKB-KAUXGEHWSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-16-22(17(2)27(26-16)20-10-6-5-7-11-20)13-14-23(28)31-18(3)24(29)25-19-9-8-12-21(15-19)30-4/h5-15,18H,1-4H3,(H,25,29)/b14-13+/t18-/m1/s1.
What are the key properties of [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate has a molecular weight of 419.48 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 8575066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).