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

C16H19N3O3 — CID 2821547

IUPACN-(5-tert-butyl-1H-pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)C2COc3ccccc3O2)n[nH]1
InChIInChI=1S/C16H19N3O3/c1-16(2,3)13-8-14(19-18-13)17-15(20)12-9-21-10-6-4-5-7-11(10)22-12/h4-8,12H,9H2,1-3H3,(H2,17,18,19,20)
InChIKeyUWXPJSMCODUNDH-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.49
Rot. Bonds2

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

N-(5-tert-butyl-1H-pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 2821547) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is N-(5-tert-butyl-1H-pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1H-pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID2821547
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC NameN-(5-tert-butyl-1H-pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)C2COc3ccccc3O2)n[nH]1
InChIInChI=1S/C16H19N3O3/c1-16(2,3)13-8-14(19-18-13)17-15(20)12-9-21-10-6-4-5-7-11(10)22-12/h4-8,12H,9H2,1-3H3,(H2,17,18,19,20)
InChIKeyUWXPJSMCODUNDH-UHFFFAOYSA-N
XLogP2.49
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-(6-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 886351
N-(4-tert-butylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 19168010
N-(4-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108797604
(2S)-N-(5-tert-butyl-1H-pyrazol-3-yl)oxolane-2-carboxamide
CID 113342671
N-(5-tert-butyl-2-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51186150
N-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 61393027
N-(6-fluoro-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 103789852
(3S)-N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7136506
N-(5-tert-butyl-1H-pyrazol-3-yl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 112696071
N-(6-pyrrolidin-1-ylpyrimidin-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 90544921
N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2788362
(3R)-N-cycloheptyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2176720

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1H-pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(5-tert-butyl-1H-pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 2821547) is N-(5-tert-butyl-1H-pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(5-tert-butyl-1H-pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(5-tert-butyl-1H-pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(C)(C)c1cc(NC(=O)C2COc3ccccc3O2)n[nH]1.
What is the InChIKey of N-(5-tert-butyl-1H-pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is UWXPJSMCODUNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-16(2,3)13-8-14(19-18-13)17-15(20)12-9-21-10-6-4-5-7-11(10)22-12/h4-8,12H,9H2,1-3H3,(H2,17,18,19,20).
What are the key properties of N-(5-tert-butyl-1H-pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(5-tert-butyl-1H-pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 301.35 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1H-pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 2821547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).