ethyl 3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]butanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine;5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one

C42H42F6N8O4 — CID 157152777

IUPACethyl 3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]butanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine;5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one
SMILESCCOC(=O)C(Cc1ccc(C(F)(F)F)cc1)C(C)=O.Cc1ccc2nc(-n3[nH]c(C)c(Cc4ccc(C(F)(F)F)cc4)c3=O)[nH]c2c1.Cc1ccc2nc(NN)[nH]c2c1
InChIInChI=1S/C20H17F3N4O.C14H15F3O3.C8H10N4/c1-11-3-8-16-17(9-11)25-19(24-16)27-18(28)15(12(2)26-27)10-13-4-6-14(7-5-13)20(21,22)23;1-3-20-13(19)12(9(2)18)8-10-4-6-11(7-5-10)14(15,16)17;1-5-2-3-6-7(4-5)11-8(10-6)12-9/h3-9,26H,10H2,1-2H3,(H,24,25);4-7,12H,3,8H2,1-2H3;2-4H,9H2,1H3,(H2,10,11,12)
InChIKeyNVEMPIWJCMABDF-UHFFFAOYSA-N
MW836.84 g/mol
LogP8.44
Rot. Bonds9

About ethyl 3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]butanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine;5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one

ethyl 3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]butanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine;5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one (PubChem CID 157152777) has the molecular formula C42H42F6N8O4 and a molecular weight of 836.84 g/mol. Its IUPAC name is ethyl 3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]butanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine;5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Nameethyl 3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]butanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine;5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one
PubChem CID157152777
Molecular FormulaC42H42F6N8O4
Molecular Weight836.84 g/mol
Exact Mass836.32
IUPAC Nameethyl 3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]butanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine;5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one
SMILESCCOC(=O)C(Cc1ccc(C(F)(F)F)cc1)C(C)=O.Cc1ccc2nc(-n3[nH]c(C)c(Cc4ccc(C(F)(F)F)cc4)c3=O)[nH]c2c1.Cc1ccc2nc(NN)[nH]c2c1
InChIInChI=1S/C20H17F3N4O.C14H15F3O3.C8H10N4/c1-11-3-8-16-17(9-11)25-19(24-16)27-18(28)15(12(2)26-27)10-13-4-6-14(7-5-13)20(21,22)23;1-3-20-13(19)12(9(2)18)8-10-4-6-11(7-5-10)14(15,16)17;1-5-2-3-6-7(4-5)11-8(10-6)12-9/h3-9,26H,10H2,1-2H3,(H,24,25);4-7,12H,3,8H2,1-2H3;2-4H,9H2,1H3,(H2,10,11,12)
InChIKeyNVEMPIWJCMABDF-UHFFFAOYSA-N
XLogP8.44
TPSA176.57 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.84
LogP ≤ 58.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]butanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine;5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one?
The IUPAC name of ethyl 3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]butanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine;5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one (CID 157152777) is ethyl 3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]butanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine;5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one.
What is the SMILES notation for ethyl 3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]butanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine;5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one?
The canonical SMILES for ethyl 3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]butanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine;5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one is CCOC(=O)C(Cc1ccc(C(F)(F)F)cc1)C(C)=O.Cc1ccc2nc(-n3[nH]c(C)c(Cc4ccc(C(F)(F)F)cc4)c3=O)[nH]c2c1.Cc1ccc2nc(NN)[nH]c2c1.
What is the InChIKey of ethyl 3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]butanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine;5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one?
The InChIKey is NVEMPIWJCMABDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O.C14H15F3O3.C8H10N4/c1-11-3-8-16-17(9-11)25-19(24-16)27-18(28)15(12(2)26-27)10-13-4-6-14(7-5-13)20(21,22)23;1-3-20-13(19)12(9(2)18)8-10-4-6-11(7-5-10)14(15,16)17;1-5-2-3-6-7(4-5)11-8(10-6)12-9/h3-9,26H,10H2,1-2H3,(H,24,25);4-7,12H,3,8H2,1-2H3;2-4H,9H2,1H3,(H2,10,11,12).
What are the key properties of ethyl 3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]butanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine;5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one?
ethyl 3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]butanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine;5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one has a molecular weight of 836.84 g/mol, XLogP of 8.44, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]butanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine;5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one is sourced from PubChem (CID 157152777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).