2-(1H-benzimidazol-2-yl)-5-(phenoxymethyl)-1H-pyrazol-3-one

C17H14N4O2 — CID 17121678

IUPAC2-(1H-benzimidazol-2-yl)-5-(phenoxymethyl)-1H-pyrazol-3-one
SMILESO=c1cc(COc2ccccc2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C17H14N4O2/c22-16-10-12(11-23-13-6-2-1-3-7-13)20-21(16)17-18-14-8-4-5-9-15(14)19-17/h1-10,20H,11H2,(H,18,19)
InChIKeyMJNPMUXLRSNRHV-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.62
Rot. Bonds4

About 2-(1H-benzimidazol-2-yl)-5-(phenoxymethyl)-1H-pyrazol-3-one

2-(1H-benzimidazol-2-yl)-5-(phenoxymethyl)-1H-pyrazol-3-one (PubChem CID 17121678) has the molecular formula C17H14N4O2 and a molecular weight of 306.32 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-5-(phenoxymethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-5-(phenoxymethyl)-1H-pyrazol-3-one
PubChem CID17121678
Molecular FormulaC17H14N4O2
Molecular Weight306.32 g/mol
Exact Mass306.11
IUPAC Name2-(1H-benzimidazol-2-yl)-5-(phenoxymethyl)-1H-pyrazol-3-one
SMILESO=c1cc(COc2ccccc2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C17H14N4O2/c22-16-10-12(11-23-13-6-2-1-3-7-13)20-21(16)17-18-14-8-4-5-9-15(14)19-17/h1-10,20H,11H2,(H,18,19)
InChIKeyMJNPMUXLRSNRHV-UHFFFAOYSA-N
XLogP2.62
TPSA75.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-5-(phenoxymethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-5-(phenoxymethyl)-1H-pyrazol-3-one (CID 17121678) is 2-(1H-benzimidazol-2-yl)-5-(phenoxymethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-5-(phenoxymethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-5-(phenoxymethyl)-1H-pyrazol-3-one is O=c1cc(COc2ccccc2)[nH]n1-c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-5-(phenoxymethyl)-1H-pyrazol-3-one?
The InChIKey is MJNPMUXLRSNRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2/c22-16-10-12(11-23-13-6-2-1-3-7-13)20-21(16)17-18-14-8-4-5-9-15(14)19-17/h1-10,20H,11H2,(H,18,19).
What are the key properties of 2-(1H-benzimidazol-2-yl)-5-(phenoxymethyl)-1H-pyrazol-3-one?
2-(1H-benzimidazol-2-yl)-5-(phenoxymethyl)-1H-pyrazol-3-one has a molecular weight of 306.32 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-5-(phenoxymethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 17121678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).