2-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-6-fluoro-1H-benzimidazole

C17H11FN4O2 — CID 136929684

IUPAC2-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-6-fluoro-1H-benzimidazole
SMILESFc1ccc2nc(-c3cc(-c4ccc5c(c4)OCO5)n[nH]3)[nH]c2c1
InChIInChI=1S/C17H11FN4O2/c18-10-2-3-11-13(6-10)20-17(19-11)14-7-12(21-22-14)9-1-4-15-16(5-9)24-8-23-15/h1-7H,8H2,(H,19,20)(H,21,22)
InChIKeyJFESWRVPKVDRET-UHFFFAOYSA-N
MW322.30 g/mol
LogP3.49
Rot. Bonds2

About 2-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-6-fluoro-1H-benzimidazole

2-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-6-fluoro-1H-benzimidazole (PubChem CID 136929684) has the molecular formula C17H11FN4O2 and a molecular weight of 322.30 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-6-fluoro-1H-benzimidazole.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-6-fluoro-1H-benzimidazole
PubChem CID136929684
Molecular FormulaC17H11FN4O2
Molecular Weight322.30 g/mol
Exact Mass322.09
IUPAC Name2-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-6-fluoro-1H-benzimidazole
SMILESFc1ccc2nc(-c3cc(-c4ccc5c(c4)OCO5)n[nH]3)[nH]c2c1
InChIInChI=1S/C17H11FN4O2/c18-10-2-3-11-13(6-10)20-17(19-11)14-7-12(21-22-14)9-1-4-15-16(5-9)24-8-23-15/h1-7H,8H2,(H,19,20)(H,21,22)
InChIKeyJFESWRVPKVDRET-UHFFFAOYSA-N
XLogP3.49
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-6-fluoro-1H-benzimidazole?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-6-fluoro-1H-benzimidazole (CID 136929684) is 2-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-6-fluoro-1H-benzimidazole.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-6-fluoro-1H-benzimidazole?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-6-fluoro-1H-benzimidazole is Fc1ccc2nc(-c3cc(-c4ccc5c(c4)OCO5)n[nH]3)[nH]c2c1.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-6-fluoro-1H-benzimidazole?
The InChIKey is JFESWRVPKVDRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN4O2/c18-10-2-3-11-13(6-10)20-17(19-11)14-7-12(21-22-14)9-1-4-15-16(5-9)24-8-23-15/h1-7H,8H2,(H,19,20)(H,21,22).
What are the key properties of 2-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-6-fluoro-1H-benzimidazole?
2-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-6-fluoro-1H-benzimidazole has a molecular weight of 322.30 g/mol, XLogP of 3.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-6-fluoro-1H-benzimidazole is sourced from PubChem (CID 136929684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).