N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1,5-dimethylpyrazole-3-carboxamide

C15H16FN3O3 — CID 2738493

IUPACN-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NCc2cc(F)cc3c2OCOC3)nn1C
InChIInChI=1S/C15H16FN3O3/c1-9-3-13(18-19(9)2)15(20)17-6-10-4-12(16)5-11-7-21-8-22-14(10)11/h3-5H,6-8H2,1-2H3,(H,17,20)
InChIKeyXTJHQUOYNISZHR-UHFFFAOYSA-N
MW305.31 g/mol
LogP1.66
Rot. Bonds3

About N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1,5-dimethylpyrazole-3-carboxamide

N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1,5-dimethylpyrazole-3-carboxamide (PubChem CID 2738493) has the molecular formula C15H16FN3O3 and a molecular weight of 305.31 g/mol. Its IUPAC name is N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1,5-dimethylpyrazole-3-carboxamide
PubChem CID2738493
Molecular FormulaC15H16FN3O3
Molecular Weight305.31 g/mol
Exact Mass305.12
IUPAC NameN-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NCc2cc(F)cc3c2OCOC3)nn1C
InChIInChI=1S/C15H16FN3O3/c1-9-3-13(18-19(9)2)15(20)17-6-10-4-12(16)5-11-7-21-8-22-14(10)11/h3-5H,6-8H2,1-2H3,(H,17,20)
InChIKeyXTJHQUOYNISZHR-UHFFFAOYSA-N
XLogP1.66
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1,5-dimethylpyrazole-3-carboxamide (CID 2738493) is N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1,5-dimethylpyrazole-3-carboxamide is Cc1cc(C(=O)NCc2cc(F)cc3c2OCOC3)nn1C.
What is the InChIKey of N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1,5-dimethylpyrazole-3-carboxamide?
The InChIKey is XTJHQUOYNISZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O3/c1-9-3-13(18-19(9)2)15(20)17-6-10-4-12(16)5-11-7-21-8-22-14(10)11/h3-5H,6-8H2,1-2H3,(H,17,20).
What are the key properties of N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1,5-dimethylpyrazole-3-carboxamide?
N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1,5-dimethylpyrazole-3-carboxamide has a molecular weight of 305.31 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 2738493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).