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

C20H17N3O3 — CID 2176456

IUPAC(Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESNC(=O)/C=C\c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H17N3O3/c21-19(24)9-7-15-13-23(16-4-2-1-3-5-16)22-20(15)14-6-8-17-18(12-14)26-11-10-25-17/h1-9,12-13H,10-11H2,(H2,21,24)/b9-7-
InChIKeyQGHLVYKZHXHMCA-CLFYSBASSA-N
MW347.37 g/mol
LogP2.81
Rot. Bonds4

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

(Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide (PubChem CID 2176456) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is (Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
PubChem CID2176456
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name(Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESNC(=O)/C=C\c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H17N3O3/c21-19(24)9-7-15-13-23(16-4-2-1-3-5-16)22-20(15)14-6-8-17-18(12-14)26-11-10-25-17/h1-9,12-13H,10-11H2,(H2,21,24)/b9-7-
InChIKeyQGHLVYKZHXHMCA-CLFYSBASSA-N
XLogP2.81
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.81
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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of (Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide (CID 2176456) is (Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide is NC(=O)/C=C\c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of (Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The InChIKey is QGHLVYKZHXHMCA-CLFYSBASSA-N. The full InChI is InChI=1S/C20H17N3O3/c21-19(24)9-7-15-13-23(16-4-2-1-3-5-16)22-20(15)14-6-8-17-18(12-14)26-11-10-25-17/h1-9,12-13H,10-11H2,(H2,21,24)/b9-7-.
What are the key properties of (Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide?
(Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide has a molecular weight of 347.37 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 2176456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).