N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1-methylpyrazole-4-carboxamide

C13H9F2N5O3 — CID 118117740

IUPACN-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)cn1
InChIInChI=1S/C13H9F2N5O3/c1-20-5-6(4-16-20)11(21)19-12-17-7-2-9-10(3-8(7)18-12)23-13(14,15)22-9/h2-5H,1H3,(H2,17,18,19,21)
InChIKeyNIMZONSVKIMWCE-UHFFFAOYSA-N
MW321.24 g/mol
LogP1.87
Rot. Bonds2

About N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1-methylpyrazole-4-carboxamide

N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1-methylpyrazole-4-carboxamide (PubChem CID 118117740) has the molecular formula C13H9F2N5O3 and a molecular weight of 321.24 g/mol. Its IUPAC name is N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1-methylpyrazole-4-carboxamide
PubChem CID118117740
Molecular FormulaC13H9F2N5O3
Molecular Weight321.24 g/mol
Exact Mass321.07
IUPAC NameN-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)cn1
InChIInChI=1S/C13H9F2N5O3/c1-20-5-6(4-16-20)11(21)19-12-17-7-2-9-10(3-8(7)18-12)23-13(14,15)22-9/h2-5H,1H3,(H2,17,18,19,21)
InChIKeyNIMZONSVKIMWCE-UHFFFAOYSA-N
XLogP1.87
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1-methylpyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1-methylpyrazole-4-carboxamide (CID 118117740) is N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)cn1.
What is the InChIKey of N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1-methylpyrazole-4-carboxamide?
The InChIKey is NIMZONSVKIMWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N5O3/c1-20-5-6(4-16-20)11(21)19-12-17-7-2-9-10(3-8(7)18-12)23-13(14,15)22-9/h2-5H,1H3,(H2,17,18,19,21).
What are the key properties of N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1-methylpyrazole-4-carboxamide?
N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1-methylpyrazole-4-carboxamide has a molecular weight of 321.24 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 118117740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).