2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole

C18H14N4O2 — CID 58164303

IUPAC2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole
SMILESc1ccc2c(c1)OC[C@@H](c1nc3ccc(-c4cn[nH]c4)cc3[nH]1)O2
InChIInChI=1S/C18H14N4O2/c1-2-4-16-15(3-1)23-10-17(24-16)18-21-13-6-5-11(7-14(13)22-18)12-8-19-20-9-12/h1-9,17H,10H2,(H,19,20)(H,21,22)/t17-/m0/s1
InChIKeyHQDXYMPVEVALAJ-KRWDZBQOSA-N
MW318.34 g/mol
LogP3.47
Rot. Bonds2

About 2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole

2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole (PubChem CID 58164303) has the molecular formula C18H14N4O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole.

Molecular Properties

Compound Name2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole
PubChem CID58164303
Molecular FormulaC18H14N4O2
Molecular Weight318.34 g/mol
Exact Mass318.11
IUPAC Name2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole
SMILESc1ccc2c(c1)OC[C@@H](c1nc3ccc(-c4cn[nH]c4)cc3[nH]1)O2
InChIInChI=1S/C18H14N4O2/c1-2-4-16-15(3-1)23-10-17(24-16)18-21-13-6-5-11(7-14(13)22-18)12-8-19-20-9-12/h1-9,17H,10H2,(H,19,20)(H,21,22)/t17-/m0/s1
InChIKeyHQDXYMPVEVALAJ-KRWDZBQOSA-N
XLogP3.47
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole 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 2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole?
The IUPAC name of 2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole (CID 58164303) is 2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole.
What is the SMILES notation for 2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole?
The canonical SMILES for 2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole is c1ccc2c(c1)OC[C@@H](c1nc3ccc(-c4cn[nH]c4)cc3[nH]1)O2.
What is the InChIKey of 2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole?
The InChIKey is HQDXYMPVEVALAJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H14N4O2/c1-2-4-16-15(3-1)23-10-17(24-16)18-21-13-6-5-11(7-14(13)22-18)12-8-19-20-9-12/h1-9,17H,10H2,(H,19,20)(H,21,22)/t17-/m0/s1.
What are the key properties of 2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole?
2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole has a molecular weight of 318.34 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole is sourced from PubChem (CID 58164303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).