(E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide

C17H19N3O3 — CID 787888

IUPAC(E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)NCC(=O)n1nc(C)cc1C
InChIInChI=1S/C17H19N3O3/c1-12-10-13(2)20(19-12)17(22)11-18-16(21)9-8-14-6-4-5-7-15(14)23-3/h4-10H,11H2,1-3H3,(H,18,21)/b9-8+
InChIKeyZNCTUNIBUNGODF-CMDGGOBGSA-N
MW313.36 g/mol
LogP1.98
Rot. Bonds5

About (E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide

(E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 787888) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is (E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide
PubChem CID787888
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name(E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)NCC(=O)n1nc(C)cc1C
InChIInChI=1S/C17H19N3O3/c1-12-10-13(2)20(19-12)17(22)11-18-16(21)9-8-14-6-4-5-7-15(14)23-3/h4-10H,11H2,1-3H3,(H,18,21)/b9-8+
InChIKeyZNCTUNIBUNGODF-CMDGGOBGSA-N
XLogP1.98
TPSA73.22 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 ≤ 51.98
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide (CID 787888) is (E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1/C=C/C(=O)NCC(=O)n1nc(C)cc1C.
What is the InChIKey of (E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is ZNCTUNIBUNGODF-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-12-10-13(2)20(19-12)17(22)11-18-16(21)9-8-14-6-4-5-7-15(14)23-3/h4-10H,11H2,1-3H3,(H,18,21)/b9-8+.
What are the key properties of (E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide?
(E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 313.36 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 787888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).