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

C16H20N4O — CID 2979771

IUPAC2-(1H-benzimidazol-2-yl)-5-methyl-4-(3-methylbutyl)-4H-pyrazol-3-one
SMILESCC1=NN(c2nc3ccccc3[nH]2)C(=O)C1CCC(C)C
InChIInChI=1S/C16H20N4O/c1-10(2)8-9-12-11(3)19-20(15(12)21)16-17-13-6-4-5-7-14(13)18-16/h4-7,10,12H,8-9H2,1-3H3,(H,17,18)
InChIKeyZNVXIPHBJDRQQD-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.34
Rot. Bonds4

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

2-(1H-benzimidazol-2-yl)-5-methyl-4-(3-methylbutyl)-4H-pyrazol-3-one (PubChem CID 2979771) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-5-methyl-4-(3-methylbutyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-5-methyl-4-(3-methylbutyl)-4H-pyrazol-3-one
PubChem CID2979771
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name2-(1H-benzimidazol-2-yl)-5-methyl-4-(3-methylbutyl)-4H-pyrazol-3-one
SMILESCC1=NN(c2nc3ccccc3[nH]2)C(=O)C1CCC(C)C
InChIInChI=1S/C16H20N4O/c1-10(2)8-9-12-11(3)19-20(15(12)21)16-17-13-6-4-5-7-14(13)18-16/h4-7,10,12H,8-9H2,1-3H3,(H,17,18)
InChIKeyZNVXIPHBJDRQQD-UHFFFAOYSA-N
XLogP3.34
TPSA61.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.34
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)-5-methyl-4-(3-methylbutyl)-4H-pyrazol-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-5-methyl-4-(3-methylbutyl)-4H-pyrazol-3-one (CID 2979771) is 2-(1H-benzimidazol-2-yl)-5-methyl-4-(3-methylbutyl)-4H-pyrazol-3-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-5-methyl-4-(3-methylbutyl)-4H-pyrazol-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-5-methyl-4-(3-methylbutyl)-4H-pyrazol-3-one is CC1=NN(c2nc3ccccc3[nH]2)C(=O)C1CCC(C)C.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-5-methyl-4-(3-methylbutyl)-4H-pyrazol-3-one?
The InChIKey is ZNVXIPHBJDRQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-10(2)8-9-12-11(3)19-20(15(12)21)16-17-13-6-4-5-7-14(13)18-16/h4-7,10,12H,8-9H2,1-3H3,(H,17,18).
What are the key properties of 2-(1H-benzimidazol-2-yl)-5-methyl-4-(3-methylbutyl)-4H-pyrazol-3-one?
2-(1H-benzimidazol-2-yl)-5-methyl-4-(3-methylbutyl)-4H-pyrazol-3-one has a molecular weight of 284.36 g/mol, XLogP of 3.34, 4 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)-5-methyl-4-(3-methylbutyl)-4H-pyrazol-3-one is sourced from PubChem (CID 2979771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).