(E)-N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide

C24H27N3O3 — CID 9092068

IUPAC(E)-N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCCOc1ccc([C@H](C)NC(=O)/C=C/c2cnn(-c3ccccc3)c2)cc1OCC
InChIInChI=1S/C24H27N3O3/c1-4-29-22-13-12-20(15-23(22)30-5-2)18(3)26-24(28)14-11-19-16-25-27(17-19)21-9-7-6-8-10-21/h6-18H,4-5H2,1-3H3,(H,26,28)/b14-11+/t18-/m0/s1
InChIKeyOVKPBVXXGXYZEQ-BJRSVTDJSA-N
MW405.50 g/mol
LogP4.56
Rot. Bonds9

About (E)-N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide

(E)-N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide (PubChem CID 9092068) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is (E)-N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
PubChem CID9092068
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name(E)-N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCCOc1ccc([C@H](C)NC(=O)/C=C/c2cnn(-c3ccccc3)c2)cc1OCC
InChIInChI=1S/C24H27N3O3/c1-4-29-22-13-12-20(15-23(22)30-5-2)18(3)26-24(28)14-11-19-16-25-27(17-19)21-9-7-6-8-10-21/h6-18H,4-5H2,1-3H3,(H,26,28)/b14-11+/t18-/m0/s1
InChIKeyOVKPBVXXGXYZEQ-BJRSVTDJSA-N
XLogP4.56
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.56
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-(3,4-diethoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 732816
(E)-3-(3,4-diethoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 732818
(E)-N-[1-(3-bromophenyl)ethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 55576764
N-[4-[1-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
CID 46595169
N-[1-(3,4-dipropoxyphenyl)ethyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 46514677
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 42033430
N-(2-hydroxy-2,3-dimethylpentyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 111463582
(2R)-2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 92926240
(E)-3-(1-methylpyrazol-4-yl)-N-(1-phenylethyl)prop-2-enamide
CID 17393178
ethyl 1-methyl-4-[[(Z)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]pyrrole-2-carboxylate
CID 97359534
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[1-(2-methoxyphenyl)ethyl]prop-2-enamide
CID 78771438
(E)-1-(4-ethoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 27818685

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide (CID 9092068) is (E)-N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide is CCOc1ccc([C@H](C)NC(=O)/C=C/c2cnn(-c3ccccc3)c2)cc1OCC.
What is the InChIKey of (E)-N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The InChIKey is OVKPBVXXGXYZEQ-BJRSVTDJSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-4-29-22-13-12-20(15-23(22)30-5-2)18(3)26-24(28)14-11-19-16-25-27(17-19)21-9-7-6-8-10-21/h6-18H,4-5H2,1-3H3,(H,26,28)/b14-11+/t18-/m0/s1.
What are the key properties of (E)-N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
(E)-N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 405.50 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 9092068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).