[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate

C18H20FN3O3 — CID 8021208

IUPAC[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESCC(C)n1nccc1NC(=O)[C@@H](C)OC(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C18H20FN3O3/c1-12(2)22-16(9-10-20-22)21-18(24)13(3)25-17(23)8-7-14-5-4-6-15(19)11-14/h4-13H,1-3H3,(H,21,24)/b8-7+/t13-/m1/s1
InChIKeyLTTAOSNLVXGXSI-SBDDDAINSA-N
MW345.37 g/mol
LogP3.19
Rot. Bonds6

About [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate

[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate (PubChem CID 8021208) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
PubChem CID8021208
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESCC(C)n1nccc1NC(=O)[C@@H](C)OC(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C18H20FN3O3/c1-12(2)22-16(9-10-20-22)21-18(24)13(3)25-17(23)8-7-14-5-4-6-15(19)11-14/h4-13H,1-3H3,(H,21,24)/b8-7+/t13-/m1/s1
InChIKeyLTTAOSNLVXGXSI-SBDDDAINSA-N
XLogP3.19
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 53.19
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-methoxyphenyl)prop-2-enoate
CID 8604837
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7867871
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7786069
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7881849
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7779848
1-O-ethyl 4-O-[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-but-2-enedioate
CID 42902059
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021309
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7786039
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662476
[1-(3-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 46629689
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021314
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 46658393

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate (CID 8021208) is [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate is CC(C)n1nccc1NC(=O)[C@@H](C)OC(=O)/C=C/c1cccc(F)c1.
What is the InChIKey of [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is LTTAOSNLVXGXSI-SBDDDAINSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-12(2)22-16(9-10-20-22)21-18(24)13(3)25-17(23)8-7-14-5-4-6-15(19)11-14/h4-13H,1-3H3,(H,21,24)/b8-7+/t13-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate?
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate has a molecular weight of 345.37 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 8021208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).