5-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-3-ethyl-1-methylbenzimidazol-2-one

C16H18N4O3 — CID 118730751

IUPAC5-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-3-ethyl-1-methylbenzimidazol-2-one
SMILESCCn1c(=O)n(C)c2ccc(C(=O)c3c(C)[nH]n(C)c3=O)cc21
InChIInChI=1S/C16H18N4O3/c1-5-20-12-8-10(6-7-11(12)18(3)16(20)23)14(21)13-9(2)17-19(4)15(13)22/h6-8,17H,5H2,1-4H3
InChIKeyUSPWVBWIELIRSL-UHFFFAOYSA-N
MW314.35 g/mol
LogP0.93
Rot. Bonds3

About 5-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-3-ethyl-1-methylbenzimidazol-2-one

5-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-3-ethyl-1-methylbenzimidazol-2-one (PubChem CID 118730751) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 5-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-3-ethyl-1-methylbenzimidazol-2-one.

Molecular Properties

Compound Name5-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-3-ethyl-1-methylbenzimidazol-2-one
PubChem CID118730751
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name5-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-3-ethyl-1-methylbenzimidazol-2-one
SMILESCCn1c(=O)n(C)c2ccc(C(=O)c3c(C)[nH]n(C)c3=O)cc21
InChIInChI=1S/C16H18N4O3/c1-5-20-12-8-10(6-7-11(12)18(3)16(20)23)14(21)13-9(2)17-19(4)15(13)22/h6-8,17H,5H2,1-4H3
InChIKeyUSPWVBWIELIRSL-UHFFFAOYSA-N
XLogP0.93
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-3-ethyl-1-methylbenzimidazol-2-one?
The IUPAC name of 5-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-3-ethyl-1-methylbenzimidazol-2-one (CID 118730751) is 5-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-3-ethyl-1-methylbenzimidazol-2-one.
What is the SMILES notation for 5-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-3-ethyl-1-methylbenzimidazol-2-one?
The canonical SMILES for 5-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-3-ethyl-1-methylbenzimidazol-2-one is CCn1c(=O)n(C)c2ccc(C(=O)c3c(C)[nH]n(C)c3=O)cc21.
What is the InChIKey of 5-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-3-ethyl-1-methylbenzimidazol-2-one?
The InChIKey is USPWVBWIELIRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-5-20-12-8-10(6-7-11(12)18(3)16(20)23)14(21)13-9(2)17-19(4)15(13)22/h6-8,17H,5H2,1-4H3.
What are the key properties of 5-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-3-ethyl-1-methylbenzimidazol-2-one?
5-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-3-ethyl-1-methylbenzimidazol-2-one has a molecular weight of 314.35 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-3-ethyl-1-methylbenzimidazol-2-one is sourced from PubChem (CID 118730751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).