2-(1H-benzimidazol-2-yl)-4-benzyl-5-methyl-4H-pyrazol-3-one

C18H16N4O — CID 3915969

IUPAC2-(1H-benzimidazol-2-yl)-4-benzyl-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2nc3ccccc3[nH]2)C(=O)C1Cc1ccccc1
InChIInChI=1S/C18H16N4O/c1-12-14(11-13-7-3-2-4-8-13)17(23)22(21-12)18-19-15-9-5-6-10-16(15)20-18/h2-10,14H,11H2,1H3,(H,19,20)
InChIKeyXQRSXNVBOLGUNI-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.14
Rot. Bonds3

About 2-(1H-benzimidazol-2-yl)-4-benzyl-5-methyl-4H-pyrazol-3-one

2-(1H-benzimidazol-2-yl)-4-benzyl-5-methyl-4H-pyrazol-3-one (PubChem CID 3915969) has the molecular formula C18H16N4O and a molecular weight of 304.35 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-benzyl-5-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-4-benzyl-5-methyl-4H-pyrazol-3-one
PubChem CID3915969
Molecular FormulaC18H16N4O
Molecular Weight304.35 g/mol
Exact Mass304.13
IUPAC Name2-(1H-benzimidazol-2-yl)-4-benzyl-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2nc3ccccc3[nH]2)C(=O)C1Cc1ccccc1
InChIInChI=1S/C18H16N4O/c1-12-14(11-13-7-3-2-4-8-13)17(23)22(21-12)18-19-15-9-5-6-10-16(15)20-18/h2-10,14H,11H2,1H3,(H,19,20)
InChIKeyXQRSXNVBOLGUNI-UHFFFAOYSA-N
XLogP3.14
TPSA61.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-benzyl-5-methyl-4H-pyrazol-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-benzyl-5-methyl-4H-pyrazol-3-one (CID 3915969) is 2-(1H-benzimidazol-2-yl)-4-benzyl-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-benzyl-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-benzyl-5-methyl-4H-pyrazol-3-one is CC1=NN(c2nc3ccccc3[nH]2)C(=O)C1Cc1ccccc1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-benzyl-5-methyl-4H-pyrazol-3-one?
The InChIKey is XQRSXNVBOLGUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O/c1-12-14(11-13-7-3-2-4-8-13)17(23)22(21-12)18-19-15-9-5-6-10-16(15)20-18/h2-10,14H,11H2,1H3,(H,19,20).
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-benzyl-5-methyl-4H-pyrazol-3-one?
2-(1H-benzimidazol-2-yl)-4-benzyl-5-methyl-4H-pyrazol-3-one has a molecular weight of 304.35 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-4-benzyl-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 3915969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).