N-(3-pyrazol-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C18H15N3O3 — CID 28809956

IUPACN-(3-pyrazol-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1cccc(-n2cccn2)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H15N3O3/c22-18(13-5-6-16-17(11-13)24-10-9-23-16)20-14-3-1-4-15(12-14)21-8-2-7-19-21/h1-8,11-12H,9-10H2,(H,20,22)
InChIKeyDWXOZNJKPYFFHN-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.90
Rot. Bonds3

About N-(3-pyrazol-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(3-pyrazol-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 28809956) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is N-(3-pyrazol-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(3-pyrazol-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID28809956
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC NameN-(3-pyrazol-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1cccc(-n2cccn2)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H15N3O3/c22-18(13-5-6-16-17(11-13)24-10-9-23-16)20-14-3-1-4-15(12-14)21-8-2-7-19-21/h1-8,11-12H,9-10H2,(H,20,22)
InChIKeyDWXOZNJKPYFFHN-UHFFFAOYSA-N
XLogP2.90
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-pyrazol-1-ylphenyl)thiophene-2-carboxamide
CID 55765795
6-oxo-N-(3-pyrazol-1-ylphenyl)-1H-pyridine-3-carboxamide
CID 60779425
N-(3-fluorophenyl)-3-pyrazol-1-ylbenzamide
CID 95968194
N-(3-pyrazol-1-ylphenyl)-3-(tetrazol-1-yl)benzamide
CID 55700294
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(tetrazol-1-yl)benzamide
CID 862147
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 56507697
2-(cyclopropylamino)-N-(3-pyrazol-1-ylphenyl)pyridine-4-carboxamide
CID 167896972
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-pyrazol-1-ylphenyl)urea
CID 51116793
N-(3-ethynylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 60712717
N-(3-methoxyphenyl)-3-pyrazol-1-ylbenzamide
CID 110698188
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(3-pyrazol-1-ylphenyl)piperidine-3-carboxamide
CID 45216567
N-phenyl-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene-14-carboxamide
CID 102452440

Frequently Asked Questions

What is the IUPAC name of N-(3-pyrazol-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(3-pyrazol-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 28809956) is N-(3-pyrazol-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(3-pyrazol-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(3-pyrazol-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(Nc1cccc(-n2cccn2)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(3-pyrazol-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is DWXOZNJKPYFFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c22-18(13-5-6-16-17(11-13)24-10-9-23-16)20-14-3-1-4-15(12-14)21-8-2-7-19-21/h1-8,11-12H,9-10H2,(H,20,22).
What are the key properties of N-(3-pyrazol-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(3-pyrazol-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 321.34 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-pyrazol-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 28809956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).