(E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(2-hydroxyethyl)prop-2-enamide

C22H21N3O4 — CID 2347692

IUPAC(E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(2-hydroxyethyl)prop-2-enamide
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)NCCO
InChIInChI=1S/C22H21N3O4/c26-11-10-23-21(27)9-7-17-15-25(18-4-2-1-3-5-18)24-22(17)16-6-8-19-20(14-16)29-13-12-28-19/h1-9,14-15,26H,10-13H2,(H,23,27)/b9-7+
InChIKeyDWMOFZBIGYEEBS-VQHVLOKHSA-N
MW391.43 g/mol
LogP2.43
Rot. Bonds6

About (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(2-hydroxyethyl)prop-2-enamide

(E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(2-hydroxyethyl)prop-2-enamide (PubChem CID 2347692) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(2-hydroxyethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(2-hydroxyethyl)prop-2-enamide
PubChem CID2347692
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name(E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(2-hydroxyethyl)prop-2-enamide
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)NCCO
InChIInChI=1S/C22H21N3O4/c26-11-10-23-21(27)9-7-17-15-25(18-4-2-1-3-5-18)24-22(17)16-6-8-19-20(14-16)29-13-12-28-19/h1-9,14-15,26H,10-13H2,(H,23,27)/b9-7+
InChIKeyDWMOFZBIGYEEBS-VQHVLOKHSA-N
XLogP2.43
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(2-hydroxyethyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(2-hydroxyethyl)prop-2-enamide (CID 2347692) is (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(2-hydroxyethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(2-hydroxyethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(2-hydroxyethyl)prop-2-enamide is O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)NCCO.
What is the InChIKey of (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(2-hydroxyethyl)prop-2-enamide?
The InChIKey is DWMOFZBIGYEEBS-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H21N3O4/c26-11-10-23-21(27)9-7-17-15-25(18-4-2-1-3-5-18)24-22(17)16-6-8-19-20(14-16)29-13-12-28-19/h1-9,14-15,26H,10-13H2,(H,23,27)/b9-7+.
What are the key properties of (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(2-hydroxyethyl)prop-2-enamide?
(E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(2-hydroxyethyl)prop-2-enamide has a molecular weight of 391.43 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(2-hydroxyethyl)prop-2-enamide is sourced from PubChem (CID 2347692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).