(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide

C22H21N3O3 — CID 46534299

IUPAC(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)/C=C/c1cnn(-c2ccccc2)c1
InChIInChI=1S/C22H21N3O3/c1-2-24(14-17-8-10-20-21(12-17)28-16-27-20)22(26)11-9-18-13-23-25(15-18)19-6-4-3-5-7-19/h3-13,15H,2,14,16H2,1H3/b11-9+
InChIKeyRNQWWDDSUQYEST-PKNBQFBNSA-N
MW375.43 g/mol
LogP3.66
Rot. Bonds6

About (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide

(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide (PubChem CID 46534299) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
PubChem CID46534299
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)/C=C/c1cnn(-c2ccccc2)c1
InChIInChI=1S/C22H21N3O3/c1-2-24(14-17-8-10-20-21(12-17)28-16-27-20)22(26)11-9-18-13-23-25(15-18)19-6-4-3-5-7-19/h3-13,15H,2,14,16H2,1H3/b11-9+
InChIKeyRNQWWDDSUQYEST-PKNBQFBNSA-N
XLogP3.66
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.66
H-Bond Donors ≤ 50
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-(1-phenylpyrazol-4-yl)-N,N-bis(thiophen-2-ylmethyl)prop-2-enamide
CID 31839809
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CID 18192635
(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(imidazo[1,2-a]pyridin-3-ylmethyl)prop-2-enamide
CID 71802026
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 17398201
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
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(E)-N-benzyl-N-cyclopropyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
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(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(1,3-benzodioxol-5-ylmethyl)-N-ethylprop-2-enamide
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(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(furan-2-ylmethyl)prop-2-enamide
CID 67516457
(E)-N-(1-hydroxypropan-2-yl)-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 109388413
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 27333310
(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 135821013
(E)-N-benzyl-3-(7-chloro-1,3-benzodioxol-5-yl)-N-ethylprop-2-enamide
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Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide (CID 46534299) is (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide is CCN(Cc1ccc2c(c1)OCO2)C(=O)/C=C/c1cnn(-c2ccccc2)c1.
What is the InChIKey of (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The InChIKey is RNQWWDDSUQYEST-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-2-24(14-17-8-10-20-21(12-17)28-16-27-20)22(26)11-9-18-13-23-25(15-18)19-6-4-3-5-7-19/h3-13,15H,2,14,16H2,1H3/b11-9+.
What are the key properties of (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 375.43 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 46534299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).