N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-4-carboxamide

C13H13N3O3 — CID 5068643

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C13H13N3O3/c1-16-8-9(7-14-16)13(17)15-10-2-3-11-12(6-10)19-5-4-18-11/h2-3,6-8H,4-5H2,1H3,(H,15,17)
InChIKeyUKBFSKSNNZRPCE-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.44
Rot. Bonds2

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-4-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-4-carboxamide (PubChem CID 5068643) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-4-carboxamide
PubChem CID5068643
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C13H13N3O3/c1-16-8-9(7-14-16)13(17)15-10-2-3-11-12(6-10)19-5-4-18-11/h2-3,6-8H,4-5H2,1H3,(H,15,17)
InChIKeyUKBFSKSNNZRPCE-UHFFFAOYSA-N
XLogP1.44
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.44
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)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-4-carboxamide (CID 5068643) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)Nc2ccc3c(c2)OCCO3)cn1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-4-carboxamide?
The InChIKey is UKBFSKSNNZRPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-16-8-9(7-14-16)13(17)15-10-2-3-11-12(6-10)19-5-4-18-11/h2-3,6-8H,4-5H2,1H3,(H,15,17).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-4-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-4-carboxamide has a molecular weight of 259.26 g/mol, XLogP of 1.44, 2 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)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 5068643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).