3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethyl-1-phenylpyrazole-4-carboxamide

C22H23N3O3 — CID 1287804

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethyl-1-phenylpyrazole-4-carboxamide
SMILESCCN(CC)C(=O)c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H23N3O3/c1-3-24(4-2)22(26)18-15-25(17-8-6-5-7-9-17)23-21(18)16-10-11-19-20(14-16)28-13-12-27-19/h5-11,14-15H,3-4,12-13H2,1-2H3
InChIKeyBGEQGFOOAUWVAQ-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.79
Rot. Bonds5

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethyl-1-phenylpyrazole-4-carboxamide

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethyl-1-phenylpyrazole-4-carboxamide (PubChem CID 1287804) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethyl-1-phenylpyrazole-4-carboxamide
PubChem CID1287804
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethyl-1-phenylpyrazole-4-carboxamide
SMILESCCN(CC)C(=O)c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H23N3O3/c1-3-24(4-2)22(26)18-15-25(17-8-6-5-7-9-17)23-21(18)16-10-11-19-20(14-16)28-13-12-27-19/h5-11,14-15H,3-4,12-13H2,1-2H3
InChIKeyBGEQGFOOAUWVAQ-UHFFFAOYSA-N
XLogP3.79
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethyl-1-phenylpyrazole-4-carboxamide (CID 1287804) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethyl-1-phenylpyrazole-4-carboxamide is CCN(CC)C(=O)c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is BGEQGFOOAUWVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-3-24(4-2)22(26)18-15-25(17-8-6-5-7-9-17)23-21(18)16-10-11-19-20(14-16)28-13-12-27-19/h5-11,14-15H,3-4,12-13H2,1-2H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethyl-1-phenylpyrazole-4-carboxamide?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 377.44 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 1287804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).