(E)-N-(3-ethynylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

C17H17N3O — CID 75402487

IUPAC(E)-N-(3-ethynylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESC#Cc1cccc(NC(=O)/C=C/c2c(C)nn(C)c2C)c1
InChIInChI=1S/C17H17N3O/c1-5-14-7-6-8-15(11-14)18-17(21)10-9-16-12(2)19-20(4)13(16)3/h1,6-11H,2-4H3,(H,18,21)/b10-9+
InChIKeyNLBKMJRLOVMZDP-MDZDMXLPSA-N
MW279.34 g/mol
LogP2.67
Rot. Bonds3

About (E)-N-(3-ethynylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

(E)-N-(3-ethynylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (PubChem CID 75402487) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is (E)-N-(3-ethynylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-ethynylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
PubChem CID75402487
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name(E)-N-(3-ethynylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESC#Cc1cccc(NC(=O)/C=C/c2c(C)nn(C)c2C)c1
InChIInChI=1S/C17H17N3O/c1-5-14-7-6-8-15(11-14)18-17(21)10-9-16-12(2)19-20(4)13(16)3/h1,6-11H,2-4H3,(H,18,21)/b10-9+
InChIKeyNLBKMJRLOVMZDP-MDZDMXLPSA-N
XLogP2.67
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-(hydroxymethyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 60629885
N-[3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide
CID 31516122
(E)-N-(4-anilinophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 51112475
(E)-N-[3-(4-methylpyrimidin-2-yl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 75364868
(E)-N-(4-ethylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 26697174
(E)-N-(4-propan-2-ylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 26288862
(E)-N-(4-phenoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 26114809
N-(2-fluoro-5-methylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 71904696
(E)-N-(2-pyrrolidin-1-ylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 35358115
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide
CID 51309340
(E)-3-(4-bromophenyl)-N-(3-ethynylphenyl)prop-2-enamide
CID 24676268
N-(3-ethynylphenyl)-3-(1,3-thiazol-4-yl)prop-2-enamide
CID 71881380

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-ethynylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-(3-ethynylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (CID 75402487) is (E)-N-(3-ethynylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-ethynylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-ethynylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is C#Cc1cccc(NC(=O)/C=C/c2c(C)nn(C)c2C)c1.
What is the InChIKey of (E)-N-(3-ethynylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The InChIKey is NLBKMJRLOVMZDP-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H17N3O/c1-5-14-7-6-8-15(11-14)18-17(21)10-9-16-12(2)19-20(4)13(16)3/h1,6-11H,2-4H3,(H,18,21)/b10-9+.
What are the key properties of (E)-N-(3-ethynylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
(E)-N-(3-ethynylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide has a molecular weight of 279.34 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-ethynylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 75402487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).