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

C18H22N4O3 — CID 118730747

IUPAC3-butyl-5-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-1-methylbenzimidazol-2-one
SMILESCCCCn1c(=O)n(C)c2ccc(C(=O)c3c(C)[nH]n(C)c3=O)cc21
InChIInChI=1S/C18H22N4O3/c1-5-6-9-22-14-10-12(7-8-13(14)20(3)18(22)25)16(23)15-11(2)19-21(4)17(15)24/h7-8,10,19H,5-6,9H2,1-4H3
InChIKeyASAAOQRYYOVJPG-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.71
Rot. Bonds5

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

3-butyl-5-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-1-methylbenzimidazol-2-one (PubChem CID 118730747) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-butyl-5-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-1-methylbenzimidazol-2-one.

Molecular Properties

Compound Name3-butyl-5-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-1-methylbenzimidazol-2-one
PubChem CID118730747
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name3-butyl-5-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-1-methylbenzimidazol-2-one
SMILESCCCCn1c(=O)n(C)c2ccc(C(=O)c3c(C)[nH]n(C)c3=O)cc21
InChIInChI=1S/C18H22N4O3/c1-5-6-9-22-14-10-12(7-8-13(14)20(3)18(22)25)16(23)15-11(2)19-21(4)17(15)24/h7-8,10,19H,5-6,9H2,1-4H3
InChIKeyASAAOQRYYOVJPG-UHFFFAOYSA-N
XLogP1.71
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-1-methylbenzimidazol-2-one?
The IUPAC name of 3-butyl-5-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-1-methylbenzimidazol-2-one (CID 118730747) is 3-butyl-5-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-1-methylbenzimidazol-2-one.
What is the SMILES notation for 3-butyl-5-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-1-methylbenzimidazol-2-one?
The canonical SMILES for 3-butyl-5-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-1-methylbenzimidazol-2-one is CCCCn1c(=O)n(C)c2ccc(C(=O)c3c(C)[nH]n(C)c3=O)cc21.
What is the InChIKey of 3-butyl-5-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-1-methylbenzimidazol-2-one?
The InChIKey is ASAAOQRYYOVJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-5-6-9-22-14-10-12(7-8-13(14)20(3)18(22)25)16(23)15-11(2)19-21(4)17(15)24/h7-8,10,19H,5-6,9H2,1-4H3.
What are the key properties of 3-butyl-5-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-1-methylbenzimidazol-2-one?
3-butyl-5-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-1-methylbenzimidazol-2-one has a molecular weight of 342.40 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-1-methylbenzimidazol-2-one is sourced from PubChem (CID 118730747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).