3-(2-oxo-3H-benzimidazol-1-yl)propyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate

C23H24N4O3 — CID 16543511

IUPAC3-(2-oxo-3H-benzimidazol-1-yl)propyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)OCCCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C23H24N4O3/c1-16-21(17(2)27(25-16)15-18-9-4-3-5-10-18)22(28)30-14-8-13-26-20-12-7-6-11-19(20)24-23(26)29/h3-7,9-12H,8,13-15H2,1-2H3,(H,24,29)
InChIKeyILWMDAKCSRKNCB-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.44
Rot. Bonds7

About 3-(2-oxo-3H-benzimidazol-1-yl)propyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate

3-(2-oxo-3H-benzimidazol-1-yl)propyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 16543511) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 3-(2-oxo-3H-benzimidazol-1-yl)propyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name3-(2-oxo-3H-benzimidazol-1-yl)propyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
PubChem CID16543511
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name3-(2-oxo-3H-benzimidazol-1-yl)propyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)OCCCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C23H24N4O3/c1-16-21(17(2)27(25-16)15-18-9-4-3-5-10-18)22(28)30-14-8-13-26-20-12-7-6-11-19(20)24-23(26)29/h3-7,9-12H,8,13-15H2,1-2H3,(H,24,29)
InChIKeyILWMDAKCSRKNCB-UHFFFAOYSA-N
XLogP3.44
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 16502119
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CID 16519640
3-(2-oxo-3H-benzimidazol-1-yl)propyl 3,5-dimethylbenzoate
CID 16523706
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,3-dimethylbenzoate
CID 2685940
3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(hydroxymethyl)benzoate
CID 2686185
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,4-dimethylbenzoate
CID 9107930
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-ethoxypyridine-3-carboxylate
CID 2685931
3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 86890540
3-(2-oxo-3H-benzimidazol-1-yl)propyl pyrazine-2-carboxylate
CID 2685861
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 22109797
3-(2-oxo-3H-benzimidazol-1-yl)propyl 1H-indole-3-carboxylate
CID 47094352
3-(2-oxo-3H-benzimidazol-1-yl)propyl naphthalene-2-carboxylate
CID 47093977

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate (CID 16543511) is 3-(2-oxo-3H-benzimidazol-1-yl)propyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCCCn1c(=O)[nH]c2ccccc21.
What is the InChIKey of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is ILWMDAKCSRKNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-16-21(17(2)27(25-16)15-18-9-4-3-5-10-18)22(28)30-14-8-13-26-20-12-7-6-11-19(20)24-23(26)29/h3-7,9-12H,8,13-15H2,1-2H3,(H,24,29).
What are the key properties of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
3-(2-oxo-3H-benzimidazol-1-yl)propyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 404.47 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 16543511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).