N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C16H17N3O4 — CID 658961

IUPACN-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1cc(C)n(C(=O)CNC(=O)c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C16H17N3O4/c1-10-7-11(2)19(18-10)15(20)9-17-16(21)12-3-4-13-14(8-12)23-6-5-22-13/h3-4,7-8H,5-6,9H2,1-2H3,(H,17,21)
InChIKeyMXEIRLGPAFACEI-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.34
Rot. Bonds3

About N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 658961) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID658961
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC NameN-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1cc(C)n(C(=O)CNC(=O)c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C16H17N3O4/c1-10-7-11(2)19(18-10)15(20)9-17-16(21)12-3-4-13-14(8-12)23-6-5-22-13/h3-4,7-8H,5-6,9H2,1-2H3,(H,17,21)
InChIKeyMXEIRLGPAFACEI-UHFFFAOYSA-N
XLogP1.34
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 658961) is N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1cc(C)n(C(=O)CNC(=O)c2ccc3c(c2)OCCO3)n1.
What is the InChIKey of N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is MXEIRLGPAFACEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-10-7-11(2)19(18-10)15(20)9-17-16(21)12-3-4-13-14(8-12)23-6-5-22-13/h3-4,7-8H,5-6,9H2,1-2H3,(H,17,21).
What are the key properties of N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 315.33 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 658961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).