1-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-3,3-dimethylbutan-1-one;1-(3,3-dimethylbutanoyl)-3-prop-2-enylimidazolidin-2-one;3,3-dimethyl-1-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]butan-1-one;N-(4,4-dimethyl-2-oxopentyl)acetamide;N-(4,4-dimethyl-2-oxopentyl)benzamide;N-(4,4-dimethyl-2-oxopentyl)cyclopropanecarboxamide;1-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3,3-dimethylbutan-1-one

C93H131F10N11O11 — CID 158250574

IUPAC1-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-3,3-dimethylbutan-1-one;1-(3,3-dimethylbutanoyl)-3-prop-2-enylimidazolidin-2-one;3,3-dimethyl-1-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]butan-1-one;N-(4,4-dimethyl-2-oxopentyl)acetamide;N-(4,4-dimethyl-2-oxopentyl)benzamide;N-(4,4-dimethyl-2-oxopentyl)cyclopropanecarboxamide;1-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3,3-dimethylbutan-1-one
SMILESC=CCN1CCN(C(=O)CC(C)(C)C)C1=O.CC(=O)NCC(=O)CC(C)(C)C.CC(C)(C)CC(=O)CNC(=O)C1CC1.CC(C)(C)CC(=O)CNC(=O)c1ccccc1.CC(C)(C)CC(=O)c1cnn(-c2ccc(F)cc2)c1C(F)(F)F.CC(C)(C)CC(=O)c1cnn(C(C)(C)C)c1C(F)(F)F.Cc1ccccc1-n1ncc(C(=O)CC(C)(C)C)c1C(F)(F)F
InChIInChI=1S/C17H19F3N2O.C16H16F4N2O.C14H21F3N2O.C14H19NO2.C12H20N2O2.C11H19NO2.C9H17NO2/c1-11-7-5-6-8-13(11)22-15(17(18,19)20)12(10-21-22)14(23)9-16(2,3)4;1-15(2,3)8-13(23)12-9-21-22(14(12)16(18,19)20)11-6-4-10(17)5-7-11;1-12(2,3)7-10(20)9-8-18-19(13(4,5)6)11(9)14(15,16)17;1-14(2,3)9-12(16)10-15-13(17)11-7-5-4-6-8-11;1-5-6-13-7-8-14(11(13)16)10(15)9-12(2,3)4;1-11(2,3)6-9(13)7-12-10(14)8-4-5-8;1-7(11)10-6-8(12)5-9(2,3)4/h5-8,10H,9H2,1-4H3;4-7,9H,8H2,1-3H3;8H,7H2,1-6H3;4-8H,9-10H2,1-3H3,(H,15,17);5H,1,6-9H2,2-4H3;8H,4-7H2,1-3H3,(H,12,14);5-6H2,1-4H3,(H,10,11)
InChIKeyGGQWIERZGFZQTD-UHFFFAOYSA-N
MW1769.12 g/mol
LogP20.68
Rot. Bonds22

About 1-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-3,3-dimethylbutan-1-one;1-(3,3-dimethylbutanoyl)-3-prop-2-enylimidazolidin-2-one;3,3-dimethyl-1-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]butan-1-one;N-(4,4-dimethyl-2-oxopentyl)acetamide;N-(4,4-dimethyl-2-oxopentyl)benzamide;N-(4,4-dimethyl-2-oxopentyl)cyclopropanecarboxamide;1-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3,3-dimethylbutan-1-one

1-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-3,3-dimethylbutan-1-one;1-(3,3-dimethylbutanoyl)-3-prop-2-enylimidazolidin-2-one;3,3-dimethyl-1-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]butan-1-one;N-(4,4-dimethyl-2-oxopentyl)acetamide;N-(4,4-dimethyl-2-oxopentyl)benzamide;N-(4,4-dimethyl-2-oxopentyl)cyclopropanecarboxamide;1-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3,3-dimethylbutan-1-one (PubChem CID 158250574) has the molecular formula C93H131F10N11O11 and a molecular weight of 1769.12 g/mol. Its IUPAC name is 1-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-3,3-dimethylbutan-1-one;1-(3,3-dimethylbutanoyl)-3-prop-2-enylimidazolidin-2-one;3,3-dimethyl-1-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]butan-1-one;N-(4,4-dimethyl-2-oxopentyl)acetamide;N-(4,4-dimethyl-2-oxopentyl)benzamide;N-(4,4-dimethyl-2-oxopentyl)cyclopropanecarboxamide;1-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-3,3-dimethylbutan-1-one;1-(3,3-dimethylbutanoyl)-3-prop-2-enylimidazolidin-2-one;3,3-dimethyl-1-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]butan-1-one;N-(4,4-dimethyl-2-oxopentyl)acetamide;N-(4,4-dimethyl-2-oxopentyl)benzamide;N-(4,4-dimethyl-2-oxopentyl)cyclopropanecarboxamide;1-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3,3-dimethylbutan-1-one
PubChem CID158250574
Molecular FormulaC93H131F10N11O11
Molecular Weight1769.12 g/mol
Exact Mass1767.99
IUPAC Name1-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-3,3-dimethylbutan-1-one;1-(3,3-dimethylbutanoyl)-3-prop-2-enylimidazolidin-2-one;3,3-dimethyl-1-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]butan-1-one;N-(4,4-dimethyl-2-oxopentyl)acetamide;N-(4,4-dimethyl-2-oxopentyl)benzamide;N-(4,4-dimethyl-2-oxopentyl)cyclopropanecarboxamide;1-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3,3-dimethylbutan-1-one
SMILESC=CCN1CCN(C(=O)CC(C)(C)C)C1=O.CC(=O)NCC(=O)CC(C)(C)C.CC(C)(C)CC(=O)CNC(=O)C1CC1.CC(C)(C)CC(=O)CNC(=O)c1ccccc1.CC(C)(C)CC(=O)c1cnn(-c2ccc(F)cc2)c1C(F)(F)F.CC(C)(C)CC(=O)c1cnn(C(C)(C)C)c1C(F)(F)F.Cc1ccccc1-n1ncc(C(=O)CC(C)(C)C)c1C(F)(F)F
InChIInChI=1S/C17H19F3N2O.C16H16F4N2O.C14H21F3N2O.C14H19NO2.C12H20N2O2.C11H19NO2.C9H17NO2/c1-11-7-5-6-8-13(11)22-15(17(18,19)20)12(10-21-22)14(23)9-16(2,3)4;1-15(2,3)8-13(23)12-9-21-22(14(12)16(18,19)20)11-6-4-10(17)5-7-11;1-12(2,3)7-10(20)9-8-18-19(13(4,5)6)11(9)14(15,16)17;1-14(2,3)9-12(16)10-15-13(17)11-7-5-4-6-8-11;1-5-6-13-7-8-14(11(13)16)10(15)9-12(2,3)4;1-11(2,3)6-9(13)7-12-10(14)8-4-5-8;1-7(11)10-6-8(12)5-9(2,3)4/h5-8,10H,9H2,1-4H3;4-7,9H,8H2,1-3H3;8H,7H2,1-6H3;4-8H,9-10H2,1-3H3,(H,15,17);5H,1,6-9H2,2-4H3;8H,4-7H2,1-3H3,(H,12,14);5-6H2,1-4H3,(H,10,11)
InChIKeyGGQWIERZGFZQTD-UHFFFAOYSA-N
XLogP20.68
TPSA283.80 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001769.12
LogP ≤ 520.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 1-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-3,3-dimethylbutan-1-one;1-(3,3-dimethylbutanoyl)-3-prop-2-enylimidazolidin-2-one;3,3-dimethyl-1-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]butan-1-one;N-(4,4-dimethyl-2-oxopentyl)acetamide;N-(4,4-dimethyl-2-oxopentyl)benzamide;N-(4,4-dimethyl-2-oxopentyl)cyclopropanecarboxamide;1-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3,3-dimethylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-3,3-dimethylbutan-1-one;1-(3,3-dimethylbutanoyl)-3-prop-2-enylimidazolidin-2-one;3,3-dimethyl-1-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]butan-1-one;N-(4,4-dimethyl-2-oxopentyl)acetamide;N-(4,4-dimethyl-2-oxopentyl)benzamide;N-(4,4-dimethyl-2-oxopentyl)cyclopropanecarboxamide;1-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-3,3-dimethylbutan-1-one;1-(3,3-dimethylbutanoyl)-3-prop-2-enylimidazolidin-2-one;3,3-dimethyl-1-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]butan-1-one;N-(4,4-dimethyl-2-oxopentyl)acetamide;N-(4,4-dimethyl-2-oxopentyl)benzamide;N-(4,4-dimethyl-2-oxopentyl)cyclopropanecarboxamide;1-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3,3-dimethylbutan-1-one (CID 158250574) is 1-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-3,3-dimethylbutan-1-one;1-(3,3-dimethylbutanoyl)-3-prop-2-enylimidazolidin-2-one;3,3-dimethyl-1-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]butan-1-one;N-(4,4-dimethyl-2-oxopentyl)acetamide;N-(4,4-dimethyl-2-oxopentyl)benzamide;N-(4,4-dimethyl-2-oxopentyl)cyclopropanecarboxamide;1-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-3,3-dimethylbutan-1-one;1-(3,3-dimethylbutanoyl)-3-prop-2-enylimidazolidin-2-one;3,3-dimethyl-1-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]butan-1-one;N-(4,4-dimethyl-2-oxopentyl)acetamide;N-(4,4-dimethyl-2-oxopentyl)benzamide;N-(4,4-dimethyl-2-oxopentyl)cyclopropanecarboxamide;1-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-3,3-dimethylbutan-1-one;1-(3,3-dimethylbutanoyl)-3-prop-2-enylimidazolidin-2-one;3,3-dimethyl-1-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]butan-1-one;N-(4,4-dimethyl-2-oxopentyl)acetamide;N-(4,4-dimethyl-2-oxopentyl)benzamide;N-(4,4-dimethyl-2-oxopentyl)cyclopropanecarboxamide;1-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3,3-dimethylbutan-1-one is C=CCN1CCN(C(=O)CC(C)(C)C)C1=O.CC(=O)NCC(=O)CC(C)(C)C.CC(C)(C)CC(=O)CNC(=O)C1CC1.CC(C)(C)CC(=O)CNC(=O)c1ccccc1.CC(C)(C)CC(=O)c1cnn(-c2ccc(F)cc2)c1C(F)(F)F.CC(C)(C)CC(=O)c1cnn(C(C)(C)C)c1C(F)(F)F.Cc1ccccc1-n1ncc(C(=O)CC(C)(C)C)c1C(F)(F)F.
What is the InChIKey of 1-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-3,3-dimethylbutan-1-one;1-(3,3-dimethylbutanoyl)-3-prop-2-enylimidazolidin-2-one;3,3-dimethyl-1-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]butan-1-one;N-(4,4-dimethyl-2-oxopentyl)acetamide;N-(4,4-dimethyl-2-oxopentyl)benzamide;N-(4,4-dimethyl-2-oxopentyl)cyclopropanecarboxamide;1-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3,3-dimethylbutan-1-one?
The InChIKey is GGQWIERZGFZQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O.C16H16F4N2O.C14H21F3N2O.C14H19NO2.C12H20N2O2.C11H19NO2.C9H17NO2/c1-11-7-5-6-8-13(11)22-15(17(18,19)20)12(10-21-22)14(23)9-16(2,3)4;1-15(2,3)8-13(23)12-9-21-22(14(12)16(18,19)20)11-6-4-10(17)5-7-11;1-12(2,3)7-10(20)9-8-18-19(13(4,5)6)11(9)14(15,16)17;1-14(2,3)9-12(16)10-15-13(17)11-7-5-4-6-8-11;1-5-6-13-7-8-14(11(13)16)10(15)9-12(2,3)4;1-11(2,3)6-9(13)7-12-10(14)8-4-5-8;1-7(11)10-6-8(12)5-9(2,3)4/h5-8,10H,9H2,1-4H3;4-7,9H,8H2,1-3H3;8H,7H2,1-6H3;4-8H,9-10H2,1-3H3,(H,15,17);5H,1,6-9H2,2-4H3;8H,4-7H2,1-3H3,(H,12,14);5-6H2,1-4H3,(H,10,11).
What are the key properties of 1-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-3,3-dimethylbutan-1-one;1-(3,3-dimethylbutanoyl)-3-prop-2-enylimidazolidin-2-one;3,3-dimethyl-1-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]butan-1-one;N-(4,4-dimethyl-2-oxopentyl)acetamide;N-(4,4-dimethyl-2-oxopentyl)benzamide;N-(4,4-dimethyl-2-oxopentyl)cyclopropanecarboxamide;1-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3,3-dimethylbutan-1-one?
1-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-3,3-dimethylbutan-1-one;1-(3,3-dimethylbutanoyl)-3-prop-2-enylimidazolidin-2-one;3,3-dimethyl-1-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]butan-1-one;N-(4,4-dimethyl-2-oxopentyl)acetamide;N-(4,4-dimethyl-2-oxopentyl)benzamide;N-(4,4-dimethyl-2-oxopentyl)cyclopropanecarboxamide;1-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3,3-dimethylbutan-1-one has a molecular weight of 1769.12 g/mol, XLogP of 20.68, 22 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-3,3-dimethylbutan-1-one;1-(3,3-dimethylbutanoyl)-3-prop-2-enylimidazolidin-2-one;3,3-dimethyl-1-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]butan-1-one;N-(4,4-dimethyl-2-oxopentyl)acetamide;N-(4,4-dimethyl-2-oxopentyl)benzamide;N-(4,4-dimethyl-2-oxopentyl)cyclopropanecarboxamide;1-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 158250574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).