(1-amino-1-oxopropan-2-yl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate

C17H19N3O3 — CID 6059727

IUPAC(1-amino-1-oxopropan-2-yl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OC(C)C(N)=O
InChIInChI=1S/C17H19N3O3/c1-11-15(9-10-16(21)23-13(3)17(18)22)12(2)20(19-11)14-7-5-4-6-8-14/h4-10,13H,1-3H3,(H2,18,22)/b10-9+
InChIKeyMNKMYQNJYGSVDZ-MDZDMXLPSA-N
MW313.36 g/mol
LogP1.92
Rot. Bonds5

About (1-amino-1-oxopropan-2-yl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate

(1-amino-1-oxopropan-2-yl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate (PubChem CID 6059727) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is (1-amino-1-oxopropan-2-yl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name(1-amino-1-oxopropan-2-yl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
PubChem CID6059727
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name(1-amino-1-oxopropan-2-yl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OC(C)C(N)=O
InChIInChI=1S/C17H19N3O3/c1-11-15(9-10-16(21)23-13(3)17(18)22)12(2)20(19-11)14-7-5-4-6-8-14/h4-10,13H,1-3H3,(H2,18,22)/b10-9+
InChIKeyMNKMYQNJYGSVDZ-MDZDMXLPSA-N
XLogP1.92
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1-amino-1-oxopropan-2-yl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-amino-1-oxopropan-2-yl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of (1-amino-1-oxopropan-2-yl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate (CID 6059727) is (1-amino-1-oxopropan-2-yl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for (1-amino-1-oxopropan-2-yl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for (1-amino-1-oxopropan-2-yl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate is Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OC(C)C(N)=O.
What is the InChIKey of (1-amino-1-oxopropan-2-yl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The InChIKey is MNKMYQNJYGSVDZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-11-15(9-10-16(21)23-13(3)17(18)22)12(2)20(19-11)14-7-5-4-6-8-14/h4-10,13H,1-3H3,(H2,18,22)/b10-9+.
What are the key properties of (1-amino-1-oxopropan-2-yl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
(1-amino-1-oxopropan-2-yl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate has a molecular weight of 313.36 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-oxopropan-2-yl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 6059727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).