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

C22H21N3O3 — CID 2177060

IUPAC(Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N,N-dimethylprop-2-enamide
SMILESCN(C)C(=O)/C=C\c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H21N3O3/c1-24(2)21(26)11-9-17-15-25(18-6-4-3-5-7-18)23-22(17)16-8-10-19-20(14-16)28-13-12-27-19/h3-11,14-15H,12-13H2,1-2H3/b11-9-
InChIKeyQHQSILJOWJUZGR-LUAWRHEFSA-N
MW375.43 g/mol
LogP3.41
Rot. Bonds4

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

(Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N,N-dimethylprop-2-enamide (PubChem CID 2177060) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is (Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N,N-dimethylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N,N-dimethylprop-2-enamide
PubChem CID2177060
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name(Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N,N-dimethylprop-2-enamide
SMILESCN(C)C(=O)/C=C\c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H21N3O3/c1-24(2)21(26)11-9-17-15-25(18-6-4-3-5-7-18)23-22(17)16-8-10-19-20(14-16)28-13-12-27-19/h3-11,14-15H,12-13H2,1-2H3/b11-9-
InChIKeyQHQSILJOWJUZGR-LUAWRHEFSA-N
XLogP3.41
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.41
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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N,N-dimethylprop-2-enamide?
The IUPAC name of (Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N,N-dimethylprop-2-enamide (CID 2177060) is (Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N,N-dimethylprop-2-enamide.
What is the SMILES notation for (Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N,N-dimethylprop-2-enamide?
The canonical SMILES for (Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N,N-dimethylprop-2-enamide is CN(C)C(=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]-N,N-dimethylprop-2-enamide?
The InChIKey is QHQSILJOWJUZGR-LUAWRHEFSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-24(2)21(26)11-9-17-15-25(18-6-4-3-5-7-18)23-22(17)16-8-10-19-20(14-16)28-13-12-27-19/h3-11,14-15H,12-13H2,1-2H3/b11-9-.
What are the key properties of (Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N,N-dimethylprop-2-enamide?
(Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N,N-dimethylprop-2-enamide has a molecular weight of 375.43 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 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]-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 2177060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).