N-(5-phenyl-1H-pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H15N3O3 — CID 2821546

IUPACN-(5-phenyl-1H-pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1cc(-c2ccccc2)[nH]n1)C1COc2ccccc2O1
InChIInChI=1S/C18H15N3O3/c22-18(16-11-23-14-8-4-5-9-15(14)24-16)19-17-10-13(20-21-17)12-6-2-1-3-7-12/h1-10,16H,11H2,(H2,19,20,21,22)
InChIKeyPVENFFMOTIABFL-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.86
Rot. Bonds3

About N-(5-phenyl-1H-pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(5-phenyl-1H-pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 2821546) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is N-(5-phenyl-1H-pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(5-phenyl-1H-pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID2821546
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC NameN-(5-phenyl-1H-pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1cc(-c2ccccc2)[nH]n1)C1COc2ccccc2O1
InChIInChI=1S/C18H15N3O3/c22-18(16-11-23-14-8-4-5-9-15(14)24-16)19-17-10-13(20-21-17)12-6-2-1-3-7-12/h1-10,16H,11H2,(H2,19,20,21,22)
InChIKeyPVENFFMOTIABFL-UHFFFAOYSA-N
XLogP2.86
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-phenyl-1H-pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(5-phenyl-1H-pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 2821546) is N-(5-phenyl-1H-pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(5-phenyl-1H-pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(5-phenyl-1H-pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(Nc1cc(-c2ccccc2)[nH]n1)C1COc2ccccc2O1.
What is the InChIKey of N-(5-phenyl-1H-pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is PVENFFMOTIABFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c22-18(16-11-23-14-8-4-5-9-15(14)24-16)19-17-10-13(20-21-17)12-6-2-1-3-7-12/h1-10,16H,11H2,(H2,19,20,21,22).
What are the key properties of N-(5-phenyl-1H-pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(5-phenyl-1H-pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 321.34 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-phenyl-1H-pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 2821546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).