[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate

C18H19ClFN3O3 — CID 8942751

IUPAC[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
SMILESCc1nn(C)c(C)c1NC(=O)[C@@H](C)OC(=O)/C=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H19ClFN3O3/c1-10-17(11(2)23(4)22-10)21-18(25)12(3)26-16(24)8-6-13-5-7-15(20)14(19)9-13/h5-9,12H,1-4H3,(H,21,25)/b8-6+/t12-/m1/s1
InChIKeyOFHKXXNIAZIZOS-WAFBPQNNSA-N
MW379.82 g/mol
LogP3.41
Rot. Bonds5

About [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate

[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate (PubChem CID 8942751) has the molecular formula C18H19ClFN3O3 and a molecular weight of 379.82 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
PubChem CID8942751
Molecular FormulaC18H19ClFN3O3
Molecular Weight379.82 g/mol
Exact Mass379.11
IUPAC Name[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
SMILESCc1nn(C)c(C)c1NC(=O)[C@@H](C)OC(=O)/C=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H19ClFN3O3/c1-10-17(11(2)23(4)22-10)21-18(25)12(3)26-16(24)8-6-13-5-7-15(20)14(19)9-13/h5-9,12H,1-4H3,(H,21,25)/b8-6+/t12-/m1/s1
InChIKeyOFHKXXNIAZIZOS-WAFBPQNNSA-N
XLogP3.41
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.82
LogP ≤ 53.41
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

[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8942815
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880754
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 8955180
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 8942782
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880873
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 8955162
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 8651143
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3,4-difluorobenzoate
CID 8653449
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7709593
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 8945999
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3,4-dichlorobenzoate
CID 8935759
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2S)-2-(4-chlorophenoxy)propanoate
CID 8742219

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate (CID 8942751) is [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate is Cc1nn(C)c(C)c1NC(=O)[C@@H](C)OC(=O)/C=C/c1ccc(F)c(Cl)c1.
What is the InChIKey of [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The InChIKey is OFHKXXNIAZIZOS-WAFBPQNNSA-N. The full InChI is InChI=1S/C18H19ClFN3O3/c1-10-17(11(2)23(4)22-10)21-18(25)12(3)26-16(24)8-6-13-5-7-15(20)14(19)9-13/h5-9,12H,1-4H3,(H,21,25)/b8-6+/t12-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate has a molecular weight of 379.82 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 8942751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).