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;3,3-dimethyl-1-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]butan-1-one;N-(4,4-dimethyl-2-oxopentyl)acetamide;N-(4,4-dimethyl-2-oxopentyl)cyclopropanecarboxamide

C80H115F9N10O9 — CID 159521291

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;3,3-dimethyl-1-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]butan-1-one;N-(4,4-dimethyl-2-oxopentyl)acetamide;N-(4,4-dimethyl-2-oxopentyl)cyclopropanecarboxamide
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)c1cnn(C(C)(C)C)c1C(F)(F)F.Cc1ccc(-n2ncc(C(=O)CC(C)(C)C)c2C(F)(F)F)cc1.Cc1ccccc1-n1ncc(C(=O)CC(C)(C)C)c1C(F)(F)F
InChIInChI=1S/2C17H19F3N2O.C14H21F3N2O.C12H20N2O2.C11H19NO2.C9H17NO2/c1-11-5-7-12(8-6-11)22-15(17(18,19)20)13(10-21-22)14(23)9-16(2,3)4;1-11-7-5-6-8-13(11)22-15(17(18,19)20)12(10-21-22)14(23)9-16(2,3)4;1-12(2,3)7-10(20)9-8-18-19(13(4,5)6)11(9)14(15,16)17;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/h2*5-8,10H,9H2,1-4H3;8H,7H2,1-6H3;5H,1,6-9H2,2-4H3;8H,4-7H2,1-3H3,(H,12,14);5-6H2,1-4H3,(H,10,11)
InChIKeyMBVIDCHPXUCPBX-UHFFFAOYSA-N
MW1531.84 g/mol
LogP18.43
Rot. Bonds18

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;3,3-dimethyl-1-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]butan-1-one;N-(4,4-dimethyl-2-oxopentyl)acetamide;N-(4,4-dimethyl-2-oxopentyl)cyclopropanecarboxamide

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;3,3-dimethyl-1-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]butan-1-one;N-(4,4-dimethyl-2-oxopentyl)acetamide;N-(4,4-dimethyl-2-oxopentyl)cyclopropanecarboxamide (PubChem CID 159521291) has the molecular formula C80H115F9N10O9 and a molecular weight of 1531.84 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;3,3-dimethyl-1-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]butan-1-one;N-(4,4-dimethyl-2-oxopentyl)acetamide;N-(4,4-dimethyl-2-oxopentyl)cyclopropanecarboxamide.

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;3,3-dimethyl-1-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]butan-1-one;N-(4,4-dimethyl-2-oxopentyl)acetamide;N-(4,4-dimethyl-2-oxopentyl)cyclopropanecarboxamide
PubChem CID159521291
Molecular FormulaC80H115F9N10O9
Molecular Weight1531.84 g/mol
Exact Mass1530.87
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;3,3-dimethyl-1-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]butan-1-one;N-(4,4-dimethyl-2-oxopentyl)acetamide;N-(4,4-dimethyl-2-oxopentyl)cyclopropanecarboxamide
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)c1cnn(C(C)(C)C)c1C(F)(F)F.Cc1ccc(-n2ncc(C(=O)CC(C)(C)C)c2C(F)(F)F)cc1.Cc1ccccc1-n1ncc(C(=O)CC(C)(C)C)c1C(F)(F)F
InChIInChI=1S/2C17H19F3N2O.C14H21F3N2O.C12H20N2O2.C11H19NO2.C9H17NO2/c1-11-5-7-12(8-6-11)22-15(17(18,19)20)13(10-21-22)14(23)9-16(2,3)4;1-11-7-5-6-8-13(11)22-15(17(18,19)20)12(10-21-22)14(23)9-16(2,3)4;1-12(2,3)7-10(20)9-8-18-19(13(4,5)6)11(9)14(15,16)17;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/h2*5-8,10H,9H2,1-4H3;8H,7H2,1-6H3;5H,1,6-9H2,2-4H3;8H,4-7H2,1-3H3,(H,12,14);5-6H2,1-4H3,(H,10,11)
InChIKeyMBVIDCHPXUCPBX-UHFFFAOYSA-N
XLogP18.43
TPSA237.63 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001531.84
LogP ≤ 518.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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;3,3-dimethyl-1-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]butan-1-one;N-(4,4-dimethyl-2-oxopentyl)acetamide;N-(4,4-dimethyl-2-oxopentyl)cyclopropanecarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;3,3-dimethyl-1-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]butan-1-one;N-(4,4-dimethyl-2-oxopentyl)acetamide;N-(4,4-dimethyl-2-oxopentyl)cyclopropanecarboxamide?
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;3,3-dimethyl-1-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]butan-1-one;N-(4,4-dimethyl-2-oxopentyl)acetamide;N-(4,4-dimethyl-2-oxopentyl)cyclopropanecarboxamide (CID 159521291) 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;3,3-dimethyl-1-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]butan-1-one;N-(4,4-dimethyl-2-oxopentyl)acetamide;N-(4,4-dimethyl-2-oxopentyl)cyclopropanecarboxamide.
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;3,3-dimethyl-1-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]butan-1-one;N-(4,4-dimethyl-2-oxopentyl)acetamide;N-(4,4-dimethyl-2-oxopentyl)cyclopropanecarboxamide?
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;3,3-dimethyl-1-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]butan-1-one;N-(4,4-dimethyl-2-oxopentyl)acetamide;N-(4,4-dimethyl-2-oxopentyl)cyclopropanecarboxamide 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)c1cnn(C(C)(C)C)c1C(F)(F)F.Cc1ccc(-n2ncc(C(=O)CC(C)(C)C)c2C(F)(F)F)cc1.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;3,3-dimethyl-1-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]butan-1-one;N-(4,4-dimethyl-2-oxopentyl)acetamide;N-(4,4-dimethyl-2-oxopentyl)cyclopropanecarboxamide?
The InChIKey is MBVIDCHPXUCPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H19F3N2O.C14H21F3N2O.C12H20N2O2.C11H19NO2.C9H17NO2/c1-11-5-7-12(8-6-11)22-15(17(18,19)20)13(10-21-22)14(23)9-16(2,3)4;1-11-7-5-6-8-13(11)22-15(17(18,19)20)12(10-21-22)14(23)9-16(2,3)4;1-12(2,3)7-10(20)9-8-18-19(13(4,5)6)11(9)14(15,16)17;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/h2*5-8,10H,9H2,1-4H3;8H,7H2,1-6H3;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;3,3-dimethyl-1-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]butan-1-one;N-(4,4-dimethyl-2-oxopentyl)acetamide;N-(4,4-dimethyl-2-oxopentyl)cyclopropanecarboxamide?
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;3,3-dimethyl-1-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]butan-1-one;N-(4,4-dimethyl-2-oxopentyl)acetamide;N-(4,4-dimethyl-2-oxopentyl)cyclopropanecarboxamide has a molecular weight of 1531.84 g/mol, XLogP of 18.43, 18 rotatable bonds, 2 hydrogen bond donors, and 15 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;3,3-dimethyl-1-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]butan-1-one;N-(4,4-dimethyl-2-oxopentyl)acetamide;N-(4,4-dimethyl-2-oxopentyl)cyclopropanecarboxamide is sourced from PubChem (CID 159521291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).