(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(4-methoxyphenyl)prop-2-enamide

C21H21N3O2 — CID 26086243

IUPAC(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/c2c(C)nn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C21H21N3O2/c1-15-20(16(2)24(23-15)18-7-5-4-6-8-18)13-14-21(25)22-17-9-11-19(26-3)12-10-17/h4-14H,1-3H3,(H,22,25)/b14-13+
InChIKeyNGIAJTBPPALEDQ-BUHFOSPRSA-N
MW347.42 g/mol
LogP4.15
Rot. Bonds5

About (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(4-methoxyphenyl)prop-2-enamide

(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 26086243) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(4-methoxyphenyl)prop-2-enamide
PubChem CID26086243
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/c2c(C)nn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C21H21N3O2/c1-15-20(16(2)24(23-15)18-7-5-4-6-8-18)13-14-21(25)22-17-9-11-19(26-3)12-10-17/h4-14H,1-3H3,(H,22,25)/b14-13+
InChIKeyNGIAJTBPPALEDQ-BUHFOSPRSA-N
XLogP4.15
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 8881452
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 78781676
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 26914489
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-fluorophenyl)prop-2-enamide
CID 26086463
(E)-N-(4-phenoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 26114809
(E)-N-(2-bromophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 26719106
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide
CID 78837252
[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7913259
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 26719346
(E)-N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 55727022
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N'-(4-methoxypyrimidin-2-yl)prop-2-enehydrazide
CID 55619412
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[3-(dimethylsulfamoyl)phenyl]prop-2-enamide
CID 26289208

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(4-methoxyphenyl)prop-2-enamide (CID 26086243) is (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(4-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)/C=C/c2c(C)nn(-c3ccccc3)c2C)cc1.
What is the InChIKey of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is NGIAJTBPPALEDQ-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-15-20(16(2)24(23-15)18-7-5-4-6-8-18)13-14-21(25)22-17-9-11-19(26-3)12-10-17/h4-14H,1-3H3,(H,22,25)/b14-13+.
What are the key properties of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(4-methoxyphenyl)prop-2-enamide?
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 347.42 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 26086243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).