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

C24H27N3O3 — CID 134014040

IUPAC(E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)NCc2c(C)nn(-c3ccccc3)c2C)cc1OC
InChIInChI=1S/C24H27N3O3/c1-5-30-22-13-11-19(15-23(22)29-4)12-14-24(28)25-16-21-17(2)26-27(18(21)3)20-9-7-6-8-10-20/h6-15H,5,16H2,1-4H3,(H,25,28)/b14-12+
InChIKeyAWHNRUOGRAXXCV-WYMLVPIESA-N
MW405.50 g/mol
LogP4.23
Rot. Bonds8

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

(E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide (PubChem CID 134014040) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is (E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
PubChem CID134014040
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name(E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)NCc2c(C)nn(-c3ccccc3)c2C)cc1OC
InChIInChI=1S/C24H27N3O3/c1-5-30-22-13-11-19(15-23(22)29-4)12-14-24(28)25-16-21-17(2)26-27(18(21)3)20-9-7-6-8-10-20/h6-15H,5,16H2,1-4H3,(H,25,28)/b14-12+
InChIKeyAWHNRUOGRAXXCV-WYMLVPIESA-N
XLogP4.23
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.23
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

(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 134014057
(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 8943367
(E)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 16575221
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 42033430
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 16575272
(E)-N-(2-aminoethyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 82335664
3-(4-ethoxy-3-methoxyphenyl)-N-(2-phenoxyethyl)prop-2-enamide
CID 102603120
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 9241050
(E)-N-benzyl-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 8713217
(E)-N-benzyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188981
(E)-3-(3,4-diethoxyphenyl)-N-[(2-methylphenyl)methyl]prop-2-enamide
CID 9103990
(E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 24611227

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide (CID 134014040) is (E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide is CCOc1ccc(/C=C/C(=O)NCc2c(C)nn(-c3ccccc3)c2C)cc1OC.
What is the InChIKey of (E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
The InChIKey is AWHNRUOGRAXXCV-WYMLVPIESA-N. The full InChI is InChI=1S/C24H27N3O3/c1-5-30-22-13-11-19(15-23(22)29-4)12-14-24(28)25-16-21-17(2)26-27(18(21)3)20-9-7-6-8-10-20/h6-15H,5,16H2,1-4H3,(H,25,28)/b14-12+.
What are the key properties of (E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
(E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide has a molecular weight of 405.50 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 134014040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).