N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,5-dimethylpyrazol-1-yl)propanamide

C16H19N3O3 — CID 19553861

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,5-dimethylpyrazol-1-yl)propanamide
SMILESCc1cc(C)n(CCC(=O)Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C16H19N3O3/c1-11-9-12(2)19(18-11)6-5-16(20)17-13-3-4-14-15(10-13)22-8-7-21-14/h3-4,9-10H,5-8H2,1-2H3,(H,17,20)
InChIKeyPEFGIAQOPZZUQX-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.30
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,5-dimethylpyrazol-1-yl)propanamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,5-dimethylpyrazol-1-yl)propanamide (PubChem CID 19553861) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,5-dimethylpyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,5-dimethylpyrazol-1-yl)propanamide
PubChem CID19553861
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,5-dimethylpyrazol-1-yl)propanamide
SMILESCc1cc(C)n(CCC(=O)Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C16H19N3O3/c1-11-9-12(2)19(18-11)6-5-16(20)17-13-3-4-14-15(10-13)22-8-7-21-14/h3-4,9-10H,5-8H2,1-2H3,(H,17,20)
InChIKeyPEFGIAQOPZZUQX-UHFFFAOYSA-N
XLogP2.30
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,5-dimethylpyrazol-1-yl)propanamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,5-dimethylpyrazol-1-yl)propanamide (CID 19553861) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,5-dimethylpyrazol-1-yl)propanamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,5-dimethylpyrazol-1-yl)propanamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,5-dimethylpyrazol-1-yl)propanamide is Cc1cc(C)n(CCC(=O)Nc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,5-dimethylpyrazol-1-yl)propanamide?
The InChIKey is PEFGIAQOPZZUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-11-9-12(2)19(18-11)6-5-16(20)17-13-3-4-14-15(10-13)22-8-7-21-14/h3-4,9-10H,5-8H2,1-2H3,(H,17,20).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,5-dimethylpyrazol-1-yl)propanamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,5-dimethylpyrazol-1-yl)propanamide has a molecular weight of 301.35 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,5-dimethylpyrazol-1-yl)propanamide is sourced from PubChem (CID 19553861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).