4-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole-3-carboxamide

C12H10F2N4O3 — CID 65354860

IUPAC4-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole-3-carboxamide
SMILESCn1cc(N)c(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)n1
InChIInChI=1S/C12H10F2N4O3/c1-18-5-7(15)10(17-18)11(19)16-6-2-3-8-9(4-6)21-12(13,14)20-8/h2-5H,15H2,1H3,(H,16,19)
InChIKeyYOVIPLZFVBMZLJ-UHFFFAOYSA-N
MW296.23 g/mol
LogP1.58
Rot. Bonds2

About 4-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole-3-carboxamide

4-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole-3-carboxamide (PubChem CID 65354860) has the molecular formula C12H10F2N4O3 and a molecular weight of 296.23 g/mol. Its IUPAC name is 4-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole-3-carboxamide
PubChem CID65354860
Molecular FormulaC12H10F2N4O3
Molecular Weight296.23 g/mol
Exact Mass296.07
IUPAC Name4-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole-3-carboxamide
SMILESCn1cc(N)c(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)n1
InChIInChI=1S/C12H10F2N4O3/c1-18-5-7(15)10(17-18)11(19)16-6-2-3-8-9(4-6)21-12(13,14)20-8/h2-5H,15H2,1H3,(H,16,19)
InChIKeyYOVIPLZFVBMZLJ-UHFFFAOYSA-N
XLogP1.58
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole-3-carboxamide?
The IUPAC name of 4-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole-3-carboxamide (CID 65354860) is 4-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole-3-carboxamide is Cn1cc(N)c(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)n1.
What is the InChIKey of 4-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole-3-carboxamide?
The InChIKey is YOVIPLZFVBMZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N4O3/c1-18-5-7(15)10(17-18)11(19)16-6-2-3-8-9(4-6)21-12(13,14)20-8/h2-5H,15H2,1H3,(H,16,19).
What are the key properties of 4-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole-3-carboxamide?
4-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole-3-carboxamide has a molecular weight of 296.23 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 65354860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).