[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate

C18H20ClN3O3 — CID 7867871

IUPAC[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCC(C)n1nccc1NC(=O)[C@H](C)OC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClN3O3/c1-12(2)22-16(10-11-20-22)21-18(24)13(3)25-17(23)9-6-14-4-7-15(19)8-5-14/h4-13H,1-3H3,(H,21,24)/b9-6+/t13-/m0/s1
InChIKeyFYEFDLBRIPOARZ-PPGNKHEKSA-N
MW361.83 g/mol
LogP3.70
Rot. Bonds6

About [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate

[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 7867871) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID7867871
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Name[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCC(C)n1nccc1NC(=O)[C@H](C)OC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClN3O3/c1-12(2)22-16(10-11-20-22)21-18(24)13(3)25-17(23)9-6-14-4-7-15(19)8-5-14/h4-13H,1-3H3,(H,21,24)/b9-6+/t13-/m0/s1
InChIKeyFYEFDLBRIPOARZ-PPGNKHEKSA-N
XLogP3.70
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021208
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8604837
1-O-ethyl 4-O-[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-but-2-enedioate
CID 42902059
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7881849
(1-anilino-1-oxopropan-2-yl) 3-(4-chlorophenyl)prop-2-enoate
CID 4092648
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7868011
[(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852475
[(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
[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)prop-2-enoate
CID 4187834
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-chlorobenzoate
CID 7775496
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-chlorobenzoate
CID 7775497

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate (CID 7867871) is [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate is CC(C)n1nccc1NC(=O)[C@H](C)OC(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is FYEFDLBRIPOARZ-PPGNKHEKSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-12(2)22-16(10-11-20-22)21-18(24)13(3)25-17(23)9-6-14-4-7-15(19)8-5-14/h4-13H,1-3H3,(H,21,24)/b9-6+/t13-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate?
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 361.83 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 7867871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).