N-[(5-cyclopropyl-1-methylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C17H19N3O3 — CID 71808584

IUPACN-[(5-cyclopropyl-1-methylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCn1nc(CNC(=O)C2COc3ccccc3O2)cc1C1CC1
InChIInChI=1S/C17H19N3O3/c1-20-13(11-6-7-11)8-12(19-20)9-18-17(21)16-10-22-14-4-2-3-5-15(14)23-16/h2-5,8,11,16H,6-7,9-10H2,1H3,(H,18,21)
InChIKeyLYRNECOFQLYMNG-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.75
Rot. Bonds4

About N-[(5-cyclopropyl-1-methylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[(5-cyclopropyl-1-methylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 71808584) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is N-[(5-cyclopropyl-1-methylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[(5-cyclopropyl-1-methylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID71808584
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC NameN-[(5-cyclopropyl-1-methylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCn1nc(CNC(=O)C2COc3ccccc3O2)cc1C1CC1
InChIInChI=1S/C17H19N3O3/c1-20-13(11-6-7-11)8-12(19-20)9-18-17(21)16-10-22-14-4-2-3-5-15(14)23-16/h2-5,8,11,16H,6-7,9-10H2,1H3,(H,18,21)
InChIKeyLYRNECOFQLYMNG-UHFFFAOYSA-N
XLogP1.75
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-cyclopropyl-1-methylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[(5-cyclopropyl-1-methylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 71808584) is N-[(5-cyclopropyl-1-methylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[(5-cyclopropyl-1-methylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[(5-cyclopropyl-1-methylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cn1nc(CNC(=O)C2COc3ccccc3O2)cc1C1CC1.
What is the InChIKey of N-[(5-cyclopropyl-1-methylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is LYRNECOFQLYMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-20-13(11-6-7-11)8-12(19-20)9-18-17(21)16-10-22-14-4-2-3-5-15(14)23-16/h2-5,8,11,16H,6-7,9-10H2,1H3,(H,18,21).
What are the key properties of N-[(5-cyclopropyl-1-methylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[(5-cyclopropyl-1-methylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 313.36 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyclopropyl-1-methylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 71808584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).