1-(4-chlorophenyl)-4-methylpentan-3-one;1-cyclopentyl-4-methylpentan-3-one;1-cyclopropyl-4-methylpentan-3-one;1-(2,5-dimethylpyrazol-3-yl)-4-methylpentan-3-one;1-(furan-2-yl)-4-methylpentan-3-one;1-imidazo[1,2-a]pyridin-2-yl-3-methylbutan-2-one;2-methyl-1-[(1R,2R)-2-(2-methylpyrazol-3-yl)cyclopropyl]propan-1-one;2-methyl-1-[(1S,2S)-2-(2-methylpyrazol-3-yl)cyclopropyl]propan-1-one;2-methyl-N-(pyrazin-2-ylmethyl)propanamide;2-methyl-6-pyrazol-1-ylhexan-3-one;2-methyl-N-(pyridin-4-ylmethyl)propanamide;4-methyl-1-(1,3-thiazol-2-yl)pentan-3-one;4-methyl-1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one;4-methyl-1-[2-(trifluoromethyl)phenyl]pentan-3-one;molecular hydrogen

C149H219ClF6N18O15S — CID 167641015

IUPAC1-(4-chlorophenyl)-4-methylpentan-3-one;1-cyclopentyl-4-methylpentan-3-one;1-cyclopropyl-4-methylpentan-3-one;1-(2,5-dimethylpyrazol-3-yl)-4-methylpentan-3-one;1-(furan-2-yl)-4-methylpentan-3-one;1-imidazo[1,2-a]pyridin-2-yl-3-methylbutan-2-one;2-methyl-1-[(1R,2R)-2-(2-methylpyrazol-3-yl)cyclopropyl]propan-1-one;2-methyl-1-[(1S,2S)-2-(2-methylpyrazol-3-yl)cyclopropyl]propan-1-one;2-methyl-N-(pyrazin-2-ylmethyl)propanamide;2-methyl-6-pyrazol-1-ylhexan-3-one;2-methyl-N-(pyridin-4-ylmethyl)propanamide;4-methyl-1-(1,3-thiazol-2-yl)pentan-3-one;4-methyl-1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one;4-methyl-1-[2-(trifluoromethyl)phenyl]pentan-3-one;molecular hydrogen
SMILESCC(C)C(=O)CCC1CC1.CC(C)C(=O)CCC1CCCC1.CC(C)C(=O)CCCn1cccn1.CC(C)C(=O)CCc1ccc(Cl)cc1.CC(C)C(=O)CCc1ccccc1C(F)(F)F.CC(C)C(=O)CCc1ccco1.CC(C)C(=O)CCc1ccnn1CC(F)(F)F.CC(C)C(=O)CCc1nccs1.CC(C)C(=O)Cc1cn2ccccc2n1.CC(C)C(=O)NCc1ccncc1.CC(C)C(=O)NCc1cnccn1.CC(C)C(=O)[C@@H]1C[C@H]1c1ccnn1C.CC(C)C(=O)[C@H]1C[C@@H]1c1ccnn1C.Cc1cc(CCC(=O)C(C)C)n(C)n1.[H][H].[H][H]
InChIInChI=1S/C13H15F3O.C12H15ClO.C12H14N2O.C11H15F3N2O.2C11H16N2O.C11H18N2O.C11H20O.C10H14N2O.C10H16N2O.C10H14O2.C9H13N3O.C9H13NOS.C9H16O.2H2/c1-9(2)12(17)8-7-10-5-3-4-6-11(10)13(14,15)16;1-9(2)12(14)8-5-10-3-6-11(13)7-4-10;1-9(2)11(15)7-10-8-14-6-4-3-5-12(14)13-10;1-8(2)10(17)4-3-9-5-6-15-16(9)7-11(12,13)14;2*1-7(2)11(14)9-6-8(9)10-4-5-12-13(10)3;1-8(2)11(14)6-5-10-7-9(3)12-13(10)4;1-9(2)11(12)8-7-10-5-3-4-6-10;1-8(2)10(13)12-7-9-3-5-11-6-4-9;1-9(2)10(13)5-3-7-12-8-4-6-11-12;1-8(2)10(11)6-5-9-4-3-7-12-9;1-7(2)9(13)12-6-8-5-10-3-4-11-8;1-7(2)8(11)3-4-9-10-5-6-12-9;1-7(2)9(10)6-5-8-3-4-8;;/h3-6,9H,7-8H2,1-2H3;3-4,6-7,9H,5,8H2,1-2H3;3-6,8-9H,7H2,1-2H3;5-6,8H,3-4,7H2,1-2H3;2*4-5,7-9H,6H2,1-3H3;7-8H,5-6H2,1-4H3;9-10H,3-8H2,1-2H3;3-6,8H,7H2,1-2H3,(H,12,13);4,6,8-9H,3,5,7H2,1-2H3;3-4,7-8H,5-6H2,1-2H3;3-5,7H,6H2,1-2H3,(H,12,13);5-7H,3-4H2,1-2H3;7-8H,3-6H2,1-2H3;2*1H/t;;;;2*8-,9-;;;;;;;;;;/m....10........../s1
InChIKeyPDUJDYDBMHYCCU-DMYXMHMSSA-N
MW2684.01 g/mol
LogP32.25
Rot. Bonds53

About 1-(4-chlorophenyl)-4-methylpentan-3-one;1-cyclopentyl-4-methylpentan-3-one;1-cyclopropyl-4-methylpentan-3-one;1-(2,5-dimethylpyrazol-3-yl)-4-methylpentan-3-one;1-(furan-2-yl)-4-methylpentan-3-one;1-imidazo[1,2-a]pyridin-2-yl-3-methylbutan-2-one;2-methyl-1-[(1R,2R)-2-(2-methylpyrazol-3-yl)cyclopropyl]propan-1-one;2-methyl-1-[(1S,2S)-2-(2-methylpyrazol-3-yl)cyclopropyl]propan-1-one;2-methyl-N-(pyrazin-2-ylmethyl)propanamide;2-methyl-6-pyrazol-1-ylhexan-3-one;2-methyl-N-(pyridin-4-ylmethyl)propanamide;4-methyl-1-(1,3-thiazol-2-yl)pentan-3-one;4-methyl-1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one;4-methyl-1-[2-(trifluoromethyl)phenyl]pentan-3-one;molecular hydrogen

1-(4-chlorophenyl)-4-methylpentan-3-one;1-cyclopentyl-4-methylpentan-3-one;1-cyclopropyl-4-methylpentan-3-one;1-(2,5-dimethylpyrazol-3-yl)-4-methylpentan-3-one;1-(furan-2-yl)-4-methylpentan-3-one;1-imidazo[1,2-a]pyridin-2-yl-3-methylbutan-2-one;2-methyl-1-[(1R,2R)-2-(2-methylpyrazol-3-yl)cyclopropyl]propan-1-one;2-methyl-1-[(1S,2S)-2-(2-methylpyrazol-3-yl)cyclopropyl]propan-1-one;2-methyl-N-(pyrazin-2-ylmethyl)propanamide;2-methyl-6-pyrazol-1-ylhexan-3-one;2-methyl-N-(pyridin-4-ylmethyl)propanamide;4-methyl-1-(1,3-thiazol-2-yl)pentan-3-one;4-methyl-1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one;4-methyl-1-[2-(trifluoromethyl)phenyl]pentan-3-one;molecular hydrogen (PubChem CID 167641015) has the molecular formula C149H219ClF6N18O15S and a molecular weight of 2684.01 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-methylpentan-3-one;1-cyclopentyl-4-methylpentan-3-one;1-cyclopropyl-4-methylpentan-3-one;1-(2,5-dimethylpyrazol-3-yl)-4-methylpentan-3-one;1-(furan-2-yl)-4-methylpentan-3-one;1-imidazo[1,2-a]pyridin-2-yl-3-methylbutan-2-one;2-methyl-1-[(1R,2R)-2-(2-methylpyrazol-3-yl)cyclopropyl]propan-1-one;2-methyl-1-[(1S,2S)-2-(2-methylpyrazol-3-yl)cyclopropyl]propan-1-one;2-methyl-N-(pyrazin-2-ylmethyl)propanamide;2-methyl-6-pyrazol-1-ylhexan-3-one;2-methyl-N-(pyridin-4-ylmethyl)propanamide;4-methyl-1-(1,3-thiazol-2-yl)pentan-3-one;4-methyl-1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one;4-methyl-1-[2-(trifluoromethyl)phenyl]pentan-3-one;molecular hydrogen.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-methylpentan-3-one;1-cyclopentyl-4-methylpentan-3-one;1-cyclopropyl-4-methylpentan-3-one;1-(2,5-dimethylpyrazol-3-yl)-4-methylpentan-3-one;1-(furan-2-yl)-4-methylpentan-3-one;1-imidazo[1,2-a]pyridin-2-yl-3-methylbutan-2-one;2-methyl-1-[(1R,2R)-2-(2-methylpyrazol-3-yl)cyclopropyl]propan-1-one;2-methyl-1-[(1S,2S)-2-(2-methylpyrazol-3-yl)cyclopropyl]propan-1-one;2-methyl-N-(pyrazin-2-ylmethyl)propanamide;2-methyl-6-pyrazol-1-ylhexan-3-one;2-methyl-N-(pyridin-4-ylmethyl)propanamide;4-methyl-1-(1,3-thiazol-2-yl)pentan-3-one;4-methyl-1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one;4-methyl-1-[2-(trifluoromethyl)phenyl]pentan-3-one;molecular hydrogen
PubChem CID167641015
Molecular FormulaC149H219ClF6N18O15S
Molecular Weight2684.01 g/mol
Exact Mass2681.62
IUPAC Name1-(4-chlorophenyl)-4-methylpentan-3-one;1-cyclopentyl-4-methylpentan-3-one;1-cyclopropyl-4-methylpentan-3-one;1-(2,5-dimethylpyrazol-3-yl)-4-methylpentan-3-one;1-(furan-2-yl)-4-methylpentan-3-one;1-imidazo[1,2-a]pyridin-2-yl-3-methylbutan-2-one;2-methyl-1-[(1R,2R)-2-(2-methylpyrazol-3-yl)cyclopropyl]propan-1-one;2-methyl-1-[(1S,2S)-2-(2-methylpyrazol-3-yl)cyclopropyl]propan-1-one;2-methyl-N-(pyrazin-2-ylmethyl)propanamide;2-methyl-6-pyrazol-1-ylhexan-3-one;2-methyl-N-(pyridin-4-ylmethyl)propanamide;4-methyl-1-(1,3-thiazol-2-yl)pentan-3-one;4-methyl-1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one;4-methyl-1-[2-(trifluoromethyl)phenyl]pentan-3-one;molecular hydrogen
SMILESCC(C)C(=O)CCC1CC1.CC(C)C(=O)CCC1CCCC1.CC(C)C(=O)CCCn1cccn1.CC(C)C(=O)CCc1ccc(Cl)cc1.CC(C)C(=O)CCc1ccccc1C(F)(F)F.CC(C)C(=O)CCc1ccco1.CC(C)C(=O)CCc1ccnn1CC(F)(F)F.CC(C)C(=O)CCc1nccs1.CC(C)C(=O)Cc1cn2ccccc2n1.CC(C)C(=O)NCc1ccncc1.CC(C)C(=O)NCc1cnccn1.CC(C)C(=O)[C@@H]1C[C@H]1c1ccnn1C.CC(C)C(=O)[C@H]1C[C@@H]1c1ccnn1C.Cc1cc(CCC(=O)C(C)C)n(C)n1.[H][H].[H][H]
InChIInChI=1S/C13H15F3O.C12H15ClO.C12H14N2O.C11H15F3N2O.2C11H16N2O.C11H18N2O.C11H20O.C10H14N2O.C10H16N2O.C10H14O2.C9H13N3O.C9H13NOS.C9H16O.2H2/c1-9(2)12(17)8-7-10-5-3-4-6-11(10)13(14,15)16;1-9(2)12(14)8-5-10-3-6-11(13)7-4-10;1-9(2)11(15)7-10-8-14-6-4-3-5-12(14)13-10;1-8(2)10(17)4-3-9-5-6-15-16(9)7-11(12,13)14;2*1-7(2)11(14)9-6-8(9)10-4-5-12-13(10)3;1-8(2)11(14)6-5-10-7-9(3)12-13(10)4;1-9(2)11(12)8-7-10-5-3-4-6-10;1-8(2)10(13)12-7-9-3-5-11-6-4-9;1-9(2)10(13)5-3-7-12-8-4-6-11-12;1-8(2)10(11)6-5-9-4-3-7-12-9;1-7(2)9(13)12-6-8-5-10-3-4-11-8;1-7(2)8(11)3-4-9-10-5-6-12-9;1-7(2)9(10)6-5-8-3-4-8;;/h3-6,9H,7-8H2,1-2H3;3-4,6-7,9H,5,8H2,1-2H3;3-6,8-9H,7H2,1-2H3;5-6,8H,3-4,7H2,1-2H3;2*4-5,7-9H,6H2,1-3H3;7-8H,5-6H2,1-4H3;9-10H,3-8H2,1-2H3;3-6,8H,7H2,1-2H3,(H,12,13);4,6,8-9H,3,5,7H2,1-2H3;3-4,7-8H,5-6H2,1-2H3;3-5,7H,6H2,1-2H3,(H,12,13);5-7H,3-4H2,1-2H3;7-8H,3-6H2,1-2H3;2*1H/t;;;;2*8-,9-;;;;;;;;;;/m....10........../s1
InChIKeyPDUJDYDBMHYCCU-DMYXMHMSSA-N
XLogP32.25
TPSA434.14 Ų
H-Bond Donors2
H-Bond Acceptors32
Rotatable Bonds53
Heavy Atoms190
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002684.01
LogP ≤ 532.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1032

Analyze 1-(4-chlorophenyl)-4-methylpentan-3-one;1-cyclopentyl-4-methylpentan-3-one;1-cyclopropyl-4-methylpentan-3-one;1-(2,5-dimethylpyrazol-3-yl)-4-methylpentan-3-one;1-(furan-2-yl)-4-methylpentan-3-one;1-imidazo[1,2-a]pyridin-2-yl-3-methylbutan-2-one;2-methyl-1-[(1R,2R)-2-(2-methylpyrazol-3-yl)cyclopropyl]propan-1-one;2-methyl-1-[(1S,2S)-2-(2-methylpyrazol-3-yl)cyclopropyl]propan-1-one;2-methyl-N-(pyrazin-2-ylmethyl)propanamide;2-methyl-6-pyrazol-1-ylhexan-3-one;2-methyl-N-(pyridin-4-ylmethyl)propanamide;4-methyl-1-(1,3-thiazol-2-yl)pentan-3-one;4-methyl-1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one;4-methyl-1-[2-(trifluoromethyl)phenyl]pentan-3-one;molecular hydrogen with MolForge

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Related Compounds

2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-methylcyclopenten-1-yl)-8-[(4-pyrrolidin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromo-8-[(2-cyclopropylfuran-3-yl)methyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[3-(cyclopenten-1-yl)triazol-4-yl]methyl]-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 158696120
2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[[2-(cyclopenten-1-yl)furan-3-yl]methyl]-6-(1-cyclopropylethenyl)pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-ylanilino)-8-[[3-(1,3-thiazol-2-yl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)-8-[(2-pyrrolidin-3-ylpyrazol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;methane;6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[(1-pyridin-4-ylimidazol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
CID 159590643
2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[[2-(cyclopenten-1-yl)furan-3-yl]methyl]-6-(1-cyclopropylethenyl)pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-ylanilino)-8-[[3-(1,3-thiazol-2-yl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)-8-[(2-pyrrolidin-3-ylpyrazol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[(1-pyridin-4-ylimidazol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
CID 160155875
1-(4-chlorophenyl)-4-methylpentan-3-one;1-cyclopentyl-4-methylpentan-3-one;1-cyclopropyl-4-methylpentan-3-one;1-(2,5-dimethylpyrazol-3-yl)-4-methylpentan-3-one;N-ethyl-N,2-dimethylpropanamide;1-(furan-2-yl)-4-methylpentan-3-one;1-imidazo[1,2-a]pyridin-2-yl-3-methylbutan-2-one;1-(5-methyl-4-methylidenehexyl)pyrazole;2-methyl-1-[(1R,2R)-2-(2-methylpyrazol-3-yl)cyclopropyl]propan-1-one;2-methyl-1-[(1S,2S)-2-(2-methylpyrazol-3-yl)cyclopropyl]propan-1-one;2-methyl-N-(pyrazin-2-ylmethyl)propanamide;(2-methylpyrazol-3-yl)methyl 2-methylpropanoate;2-methyl-N-(pyridin-4-ylmethyl)propanamide;4-methyl-1-(1,3-thiazol-2-yl)pentan-3-one;4-methyl-1-[2-(trifluoromethyl)phenyl]pentan-3-one;molecular hydrogen
CID 161281606
1-(4-chlorophenyl)-4-methylpentan-3-one;1-cyclopentyl-4-methylpentan-3-one;1-cyclopropyl-4-methylpentan-3-one;1,3-dimethyl-5-(4-methyl-3-methylidenepentyl)pyrazole;1-(furan-2-yl)-4-methylpentan-3-one;2-(3-methyl-2-methylidenebutyl)-2H-imidazo[1,2-a]pyridin-4-ium;1-(5-methyl-4-methylidenehexyl)pyrazole;1-(4-methyl-3-methylidenepentyl)-2-(trifluoromethyl)benzene;2-methyl-1-[(1R)-2-(2-methylpyrazol-3-yl)cyclopropyl]propan-1-one;2-methyl-1-[(1S)-2-(2-methylpyrazol-3-yl)cyclopropyl]propan-1-one;4-methyl-1-(1,3-thiazol-2-yl)pentan-3-one
CID 161797601
1-(4-chlorophenyl)-4-methylpentan-3-one;6,6-difluoro-2-methylheptan-3-one;1,3-dimethyl-5-(4-methyl-3-methylidenepentyl)pyrazole;1-(furan-2-yl)-4-methylpentan-3-one;1-imidazo[1,2-a]pyridin-2-yl-3-methylbutan-2-one;1-(5-methyl-4-methylidenehexyl)pyrazole;5-(4-methyl-3-methylidenepentyl)-1-(2,2,2-trifluoroethyl)pyrazole;1-(4-methyl-3-methylidenepentyl)-2-(trifluoromethyl)benzene;4-methyl-5-(4-methyl-3-methylidenepentyl)-1,3-thiazole;2-methyl-1-[(1R,2R)-2-(2-methylpyrazol-3-yl)cyclopropyl]propan-1-one;2-methyl-1-[(1S,2S)-2-(2-methylpyrazol-3-yl)cyclopropyl]propan-1-one;4-methyl-1-(1,3-thiazol-2-yl)pentan-3-one
CID 162059230
1-cyclopropyl-4-methylpentan-3-one;1,3-dimethyl-5-(4-methyl-3-methylidenepentyl)pyrazole;1-(furan-2-yl)-4-methylpentan-3-one;2-(3-methyl-2-methylidenebutyl)imidazo[1,2-a]pyridine;1-(5-methyl-4-methylidenehexyl)pyrazole;(4-methyl-3-methylidenepentyl)cyclopentane;2-methyl-1-[(1R,2R)-2-(2-methylpyrazol-3-yl)cyclopropyl]propan-1-one;2-methyl-1-[(1S,2S)-2-(2-methylpyrazol-3-yl)cyclopropyl]propan-1-one;2-methyl-N-(pyrazin-2-ylmethyl)propanamide;(2-methylpyrazol-3-yl)methyl 2-methylpropanoate;2-methyl-N-(pyridin-4-ylmethyl)propanamide;4-methyl-1-[2-(trifluoromethyl)phenyl]pentan-3-one;molecular hydrogen
CID 167643620

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-methylpentan-3-one;1-cyclopentyl-4-methylpentan-3-one;1-cyclopropyl-4-methylpentan-3-one;1-(2,5-dimethylpyrazol-3-yl)-4-methylpentan-3-one;1-(furan-2-yl)-4-methylpentan-3-one;1-imidazo[1,2-a]pyridin-2-yl-3-methylbutan-2-one;2-methyl-1-[(1R,2R)-2-(2-methylpyrazol-3-yl)cyclopropyl]propan-1-one;2-methyl-1-[(1S,2S)-2-(2-methylpyrazol-3-yl)cyclopropyl]propan-1-one;2-methyl-N-(pyrazin-2-ylmethyl)propanamide;2-methyl-6-pyrazol-1-ylhexan-3-one;2-methyl-N-(pyridin-4-ylmethyl)propanamide;4-methyl-1-(1,3-thiazol-2-yl)pentan-3-one;4-methyl-1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one;4-methyl-1-[2-(trifluoromethyl)phenyl]pentan-3-one;molecular hydrogen?
The IUPAC name of 1-(4-chlorophenyl)-4-methylpentan-3-one;1-cyclopentyl-4-methylpentan-3-one;1-cyclopropyl-4-methylpentan-3-one;1-(2,5-dimethylpyrazol-3-yl)-4-methylpentan-3-one;1-(furan-2-yl)-4-methylpentan-3-one;1-imidazo[1,2-a]pyridin-2-yl-3-methylbutan-2-one;2-methyl-1-[(1R,2R)-2-(2-methylpyrazol-3-yl)cyclopropyl]propan-1-one;2-methyl-1-[(1S,2S)-2-(2-methylpyrazol-3-yl)cyclopropyl]propan-1-one;2-methyl-N-(pyrazin-2-ylmethyl)propanamide;2-methyl-6-pyrazol-1-ylhexan-3-one;2-methyl-N-(pyridin-4-ylmethyl)propanamide;4-methyl-1-(1,3-thiazol-2-yl)pentan-3-one;4-methyl-1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one;4-methyl-1-[2-(trifluoromethyl)phenyl]pentan-3-one;molecular hydrogen (CID 167641015) is 1-(4-chlorophenyl)-4-methylpentan-3-one;1-cyclopentyl-4-methylpentan-3-one;1-cyclopropyl-4-methylpentan-3-one;1-(2,5-dimethylpyrazol-3-yl)-4-methylpentan-3-one;1-(furan-2-yl)-4-methylpentan-3-one;1-imidazo[1,2-a]pyridin-2-yl-3-methylbutan-2-one;2-methyl-1-[(1R,2R)-2-(2-methylpyrazol-3-yl)cyclopropyl]propan-1-one;2-methyl-1-[(1S,2S)-2-(2-methylpyrazol-3-yl)cyclopropyl]propan-1-one;2-methyl-N-(pyrazin-2-ylmethyl)propanamide;2-methyl-6-pyrazol-1-ylhexan-3-one;2-methyl-N-(pyridin-4-ylmethyl)propanamide;4-methyl-1-(1,3-thiazol-2-yl)pentan-3-one;4-methyl-1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one;4-methyl-1-[2-(trifluoromethyl)phenyl]pentan-3-one;molecular hydrogen.
What is the SMILES notation for 1-(4-chlorophenyl)-4-methylpentan-3-one;1-cyclopentyl-4-methylpentan-3-one;1-cyclopropyl-4-methylpentan-3-one;1-(2,5-dimethylpyrazol-3-yl)-4-methylpentan-3-one;1-(furan-2-yl)-4-methylpentan-3-one;1-imidazo[1,2-a]pyridin-2-yl-3-methylbutan-2-one;2-methyl-1-[(1R,2R)-2-(2-methylpyrazol-3-yl)cyclopropyl]propan-1-one;2-methyl-1-[(1S,2S)-2-(2-methylpyrazol-3-yl)cyclopropyl]propan-1-one;2-methyl-N-(pyrazin-2-ylmethyl)propanamide;2-methyl-6-pyrazol-1-ylhexan-3-one;2-methyl-N-(pyridin-4-ylmethyl)propanamide;4-methyl-1-(1,3-thiazol-2-yl)pentan-3-one;4-methyl-1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one;4-methyl-1-[2-(trifluoromethyl)phenyl]pentan-3-one;molecular hydrogen?
The canonical SMILES for 1-(4-chlorophenyl)-4-methylpentan-3-one;1-cyclopentyl-4-methylpentan-3-one;1-cyclopropyl-4-methylpentan-3-one;1-(2,5-dimethylpyrazol-3-yl)-4-methylpentan-3-one;1-(furan-2-yl)-4-methylpentan-3-one;1-imidazo[1,2-a]pyridin-2-yl-3-methylbutan-2-one;2-methyl-1-[(1R,2R)-2-(2-methylpyrazol-3-yl)cyclopropyl]propan-1-one;2-methyl-1-[(1S,2S)-2-(2-methylpyrazol-3-yl)cyclopropyl]propan-1-one;2-methyl-N-(pyrazin-2-ylmethyl)propanamide;2-methyl-6-pyrazol-1-ylhexan-3-one;2-methyl-N-(pyridin-4-ylmethyl)propanamide;4-methyl-1-(1,3-thiazol-2-yl)pentan-3-one;4-methyl-1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one;4-methyl-1-[2-(trifluoromethyl)phenyl]pentan-3-one;molecular hydrogen is CC(C)C(=O)CCC1CC1.CC(C)C(=O)CCC1CCCC1.CC(C)C(=O)CCCn1cccn1.CC(C)C(=O)CCc1ccc(Cl)cc1.CC(C)C(=O)CCc1ccccc1C(F)(F)F.CC(C)C(=O)CCc1ccco1.CC(C)C(=O)CCc1ccnn1CC(F)(F)F.CC(C)C(=O)CCc1nccs1.CC(C)C(=O)Cc1cn2ccccc2n1.CC(C)C(=O)NCc1ccncc1.CC(C)C(=O)NCc1cnccn1.CC(C)C(=O)[C@@H]1C[C@H]1c1ccnn1C.CC(C)C(=O)[C@H]1C[C@@H]1c1ccnn1C.Cc1cc(CCC(=O)C(C)C)n(C)n1.[H][H].[H][H].
What is the InChIKey of 1-(4-chlorophenyl)-4-methylpentan-3-one;1-cyclopentyl-4-methylpentan-3-one;1-cyclopropyl-4-methylpentan-3-one;1-(2,5-dimethylpyrazol-3-yl)-4-methylpentan-3-one;1-(furan-2-yl)-4-methylpentan-3-one;1-imidazo[1,2-a]pyridin-2-yl-3-methylbutan-2-one;2-methyl-1-[(1R,2R)-2-(2-methylpyrazol-3-yl)cyclopropyl]propan-1-one;2-methyl-1-[(1S,2S)-2-(2-methylpyrazol-3-yl)cyclopropyl]propan-1-one;2-methyl-N-(pyrazin-2-ylmethyl)propanamide;2-methyl-6-pyrazol-1-ylhexan-3-one;2-methyl-N-(pyridin-4-ylmethyl)propanamide;4-methyl-1-(1,3-thiazol-2-yl)pentan-3-one;4-methyl-1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one;4-methyl-1-[2-(trifluoromethyl)phenyl]pentan-3-one;molecular hydrogen?
The InChIKey is PDUJDYDBMHYCCU-DMYXMHMSSA-N. The full InChI is InChI=1S/C13H15F3O.C12H15ClO.C12H14N2O.C11H15F3N2O.2C11H16N2O.C11H18N2O.C11H20O.C10H14N2O.C10H16N2O.C10H14O2.C9H13N3O.C9H13NOS.C9H16O.2H2/c1-9(2)12(17)8-7-10-5-3-4-6-11(10)13(14,15)16;1-9(2)12(14)8-5-10-3-6-11(13)7-4-10;1-9(2)11(15)7-10-8-14-6-4-3-5-12(14)13-10;1-8(2)10(17)4-3-9-5-6-15-16(9)7-11(12,13)14;2*1-7(2)11(14)9-6-8(9)10-4-5-12-13(10)3;1-8(2)11(14)6-5-10-7-9(3)12-13(10)4;1-9(2)11(12)8-7-10-5-3-4-6-10;1-8(2)10(13)12-7-9-3-5-11-6-4-9;1-9(2)10(13)5-3-7-12-8-4-6-11-12;1-8(2)10(11)6-5-9-4-3-7-12-9;1-7(2)9(13)12-6-8-5-10-3-4-11-8;1-7(2)8(11)3-4-9-10-5-6-12-9;1-7(2)9(10)6-5-8-3-4-8;;/h3-6,9H,7-8H2,1-2H3;3-4,6-7,9H,5,8H2,1-2H3;3-6,8-9H,7H2,1-2H3;5-6,8H,3-4,7H2,1-2H3;2*4-5,7-9H,6H2,1-3H3;7-8H,5-6H2,1-4H3;9-10H,3-8H2,1-2H3;3-6,8H,7H2,1-2H3,(H,12,13);4,6,8-9H,3,5,7H2,1-2H3;3-4,7-8H,5-6H2,1-2H3;3-5,7H,6H2,1-2H3,(H,12,13);5-7H,3-4H2,1-2H3;7-8H,3-6H2,1-2H3;2*1H/t;;;;2*8-,9-;;;;;;;;;;/m....10........../s1.
What are the key properties of 1-(4-chlorophenyl)-4-methylpentan-3-one;1-cyclopentyl-4-methylpentan-3-one;1-cyclopropyl-4-methylpentan-3-one;1-(2,5-dimethylpyrazol-3-yl)-4-methylpentan-3-one;1-(furan-2-yl)-4-methylpentan-3-one;1-imidazo[1,2-a]pyridin-2-yl-3-methylbutan-2-one;2-methyl-1-[(1R,2R)-2-(2-methylpyrazol-3-yl)cyclopropyl]propan-1-one;2-methyl-1-[(1S,2S)-2-(2-methylpyrazol-3-yl)cyclopropyl]propan-1-one;2-methyl-N-(pyrazin-2-ylmethyl)propanamide;2-methyl-6-pyrazol-1-ylhexan-3-one;2-methyl-N-(pyridin-4-ylmethyl)propanamide;4-methyl-1-(1,3-thiazol-2-yl)pentan-3-one;4-methyl-1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one;4-methyl-1-[2-(trifluoromethyl)phenyl]pentan-3-one;molecular hydrogen?
1-(4-chlorophenyl)-4-methylpentan-3-one;1-cyclopentyl-4-methylpentan-3-one;1-cyclopropyl-4-methylpentan-3-one;1-(2,5-dimethylpyrazol-3-yl)-4-methylpentan-3-one;1-(furan-2-yl)-4-methylpentan-3-one;1-imidazo[1,2-a]pyridin-2-yl-3-methylbutan-2-one;2-methyl-1-[(1R,2R)-2-(2-methylpyrazol-3-yl)cyclopropyl]propan-1-one;2-methyl-1-[(1S,2S)-2-(2-methylpyrazol-3-yl)cyclopropyl]propan-1-one;2-methyl-N-(pyrazin-2-ylmethyl)propanamide;2-methyl-6-pyrazol-1-ylhexan-3-one;2-methyl-N-(pyridin-4-ylmethyl)propanamide;4-methyl-1-(1,3-thiazol-2-yl)pentan-3-one;4-methyl-1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one;4-methyl-1-[2-(trifluoromethyl)phenyl]pentan-3-one;molecular hydrogen has a molecular weight of 2684.01 g/mol, XLogP of 32.25, 53 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-methylpentan-3-one;1-cyclopentyl-4-methylpentan-3-one;1-cyclopropyl-4-methylpentan-3-one;1-(2,5-dimethylpyrazol-3-yl)-4-methylpentan-3-one;1-(furan-2-yl)-4-methylpentan-3-one;1-imidazo[1,2-a]pyridin-2-yl-3-methylbutan-2-one;2-methyl-1-[(1R,2R)-2-(2-methylpyrazol-3-yl)cyclopropyl]propan-1-one;2-methyl-1-[(1S,2S)-2-(2-methylpyrazol-3-yl)cyclopropyl]propan-1-one;2-methyl-N-(pyrazin-2-ylmethyl)propanamide;2-methyl-6-pyrazol-1-ylhexan-3-one;2-methyl-N-(pyridin-4-ylmethyl)propanamide;4-methyl-1-(1,3-thiazol-2-yl)pentan-3-one;4-methyl-1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one;4-methyl-1-[2-(trifluoromethyl)phenyl]pentan-3-one;molecular hydrogen is sourced from PubChem (CID 167641015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).