4-[4-(aminomethyl)-3-chlorophenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;tert-butyl N-[[2-chloro-4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]phenyl]methyl]carbamate;4-[3-chloro-4-(2-methylsulfonylethyl)phenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one

C73H80Cl6N8O7S — CID 158258043

IUPAC4-[4-(aminomethyl)-3-chlorophenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;tert-butyl N-[[2-chloro-4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]phenyl]methyl]carbamate;4-[3-chloro-4-(2-methylsulfonylethyl)phenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one
SMILESCc1cc(CCC(=O)C(C)c2ccc(CCS(C)(=O)=O)c(Cl)c2)n(-c2cccc(Cl)c2)n1.Cc1cc(CCC(=O)C(C)c2ccc(CN)c(Cl)c2)n(-c2cccc(Cl)c2)n1.Cc1cc(CCC(=O)C(C)c2ccc(CNC(=O)OC(C)(C)C)c(Cl)c2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C27H31Cl2N3O3.C24H26Cl2N2O3S.C22H23Cl2N3O/c1-17-13-23(32(31-17)22-8-6-7-21(28)15-22)11-12-25(33)18(2)19-9-10-20(24(29)14-19)16-30-26(34)35-27(3,4)5;1-16-13-22(28(27-16)21-6-4-5-20(25)15-21)9-10-24(29)17(2)19-8-7-18(23(26)14-19)11-12-32(3,30)31;1-14-10-20(27(26-14)19-5-3-4-18(23)12-19)8-9-22(28)15(2)16-6-7-17(13-25)21(24)11-16/h6-10,13-15,18H,11-12,16H2,1-5H3,(H,30,34);4-8,13-15,17H,9-12H2,1-3H3;3-7,10-12,15H,8-9,13,25H2,1-2H3
InChIKeyGHNHVQROSROCTC-UHFFFAOYSA-N
MW1426.28 g/mol
LogP17.45
Rot. Bonds24

About 4-[4-(aminomethyl)-3-chlorophenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;tert-butyl N-[[2-chloro-4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]phenyl]methyl]carbamate;4-[3-chloro-4-(2-methylsulfonylethyl)phenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one

4-[4-(aminomethyl)-3-chlorophenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;tert-butyl N-[[2-chloro-4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]phenyl]methyl]carbamate;4-[3-chloro-4-(2-methylsulfonylethyl)phenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one (PubChem CID 158258043) has the molecular formula C73H80Cl6N8O7S and a molecular weight of 1426.28 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-3-chlorophenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;tert-butyl N-[[2-chloro-4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]phenyl]methyl]carbamate;4-[3-chloro-4-(2-methylsulfonylethyl)phenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one.

Molecular Properties

Compound Name4-[4-(aminomethyl)-3-chlorophenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;tert-butyl N-[[2-chloro-4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]phenyl]methyl]carbamate;4-[3-chloro-4-(2-methylsulfonylethyl)phenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one
PubChem CID158258043
Molecular FormulaC73H80Cl6N8O7S
Molecular Weight1426.28 g/mol
Exact Mass1422.40
IUPAC Name4-[4-(aminomethyl)-3-chlorophenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;tert-butyl N-[[2-chloro-4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]phenyl]methyl]carbamate;4-[3-chloro-4-(2-methylsulfonylethyl)phenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one
SMILESCc1cc(CCC(=O)C(C)c2ccc(CCS(C)(=O)=O)c(Cl)c2)n(-c2cccc(Cl)c2)n1.Cc1cc(CCC(=O)C(C)c2ccc(CN)c(Cl)c2)n(-c2cccc(Cl)c2)n1.Cc1cc(CCC(=O)C(C)c2ccc(CNC(=O)OC(C)(C)C)c(Cl)c2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C27H31Cl2N3O3.C24H26Cl2N2O3S.C22H23Cl2N3O/c1-17-13-23(32(31-17)22-8-6-7-21(28)15-22)11-12-25(33)18(2)19-9-10-20(24(29)14-19)16-30-26(34)35-27(3,4)5;1-16-13-22(28(27-16)21-6-4-5-20(25)15-21)9-10-24(29)17(2)19-8-7-18(23(26)14-19)11-12-32(3,30)31;1-14-10-20(27(26-14)19-5-3-4-18(23)12-19)8-9-22(28)15(2)16-6-7-17(13-25)21(24)11-16/h6-10,13-15,18H,11-12,16H2,1-5H3,(H,30,34);4-8,13-15,17H,9-12H2,1-3H3;3-7,10-12,15H,8-9,13,25H2,1-2H3
InChIKeyGHNHVQROSROCTC-UHFFFAOYSA-N
XLogP17.45
TPSA203.16 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001426.28
LogP ≤ 517.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 4-[4-(aminomethyl)-3-chlorophenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;tert-butyl N-[[2-chloro-4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]phenyl]methyl]carbamate;4-[3-chloro-4-(2-methylsulfonylethyl)phenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one with MolForge

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Related Compounds

1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-(2-hydroxyethyl)phenyl]pentan-3-one
CID 158798054
3-(4-amino-3-fluorophenyl)butan-2-one;4-[4-(aminomethyl)-3-fluorophenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;tert-butyl N-[2-[4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorophenyl]ethylsulfonyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-[4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorophenyl]ethanesulfonamide;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile;methane;N-(oxomethylidene)sulfamoyl chloride
CID 158783843
4-[4-(aminomethyl)-3-methoxyphenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one;tert-butyl N-[[2-methoxy-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methyl]carbamate;2-methoxy-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]benzonitrile;4-[3-methoxy-4-(2-methylsulfonylethyl)phenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one
CID 159810448
tert-butyl 3-[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]propanoate;bis([1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]methanamine)
CID 160903144
tert-butyl 4-(aminomethyl)-3-chlorobenzoate;3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 159792290
5-bromopyridine-2-carboxylic acid;1-(5-bromo-2-pyridinyl)-2-phenylethanone;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-phenylacetyl)-3-pyridinyl]pentan-3-one;2,5-dibromopyridine;3-[6-(2-phenylacetyl)-3-pyridinyl]butan-2-one;2-[6-(2-phenylacetyl)-3-pyridinyl]propanoic acid
CID 159963883
4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one
CID 159223839
3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 22027774
methyl N-[(2-chloro-4-propan-2-ylphenyl)methyl]carbamate
CID 22975171
2-[4-[amino(methylsulfonyl)methyl]-3-methylphenyl]-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide
CID 70816737
2-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-N-(4-chlorophenyl)sulfonylacetamide
CID 11517452
tert-butyl N-[[5-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate
CID 159639033

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-3-chlorophenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;tert-butyl N-[[2-chloro-4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]phenyl]methyl]carbamate;4-[3-chloro-4-(2-methylsulfonylethyl)phenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one?
The IUPAC name of 4-[4-(aminomethyl)-3-chlorophenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;tert-butyl N-[[2-chloro-4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]phenyl]methyl]carbamate;4-[3-chloro-4-(2-methylsulfonylethyl)phenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one (CID 158258043) is 4-[4-(aminomethyl)-3-chlorophenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;tert-butyl N-[[2-chloro-4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]phenyl]methyl]carbamate;4-[3-chloro-4-(2-methylsulfonylethyl)phenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one.
What is the SMILES notation for 4-[4-(aminomethyl)-3-chlorophenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;tert-butyl N-[[2-chloro-4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]phenyl]methyl]carbamate;4-[3-chloro-4-(2-methylsulfonylethyl)phenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one?
The canonical SMILES for 4-[4-(aminomethyl)-3-chlorophenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;tert-butyl N-[[2-chloro-4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]phenyl]methyl]carbamate;4-[3-chloro-4-(2-methylsulfonylethyl)phenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one is Cc1cc(CCC(=O)C(C)c2ccc(CCS(C)(=O)=O)c(Cl)c2)n(-c2cccc(Cl)c2)n1.Cc1cc(CCC(=O)C(C)c2ccc(CN)c(Cl)c2)n(-c2cccc(Cl)c2)n1.Cc1cc(CCC(=O)C(C)c2ccc(CNC(=O)OC(C)(C)C)c(Cl)c2)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of 4-[4-(aminomethyl)-3-chlorophenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;tert-butyl N-[[2-chloro-4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]phenyl]methyl]carbamate;4-[3-chloro-4-(2-methylsulfonylethyl)phenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one?
The InChIKey is GHNHVQROSROCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N3O3.C24H26Cl2N2O3S.C22H23Cl2N3O/c1-17-13-23(32(31-17)22-8-6-7-21(28)15-22)11-12-25(33)18(2)19-9-10-20(24(29)14-19)16-30-26(34)35-27(3,4)5;1-16-13-22(28(27-16)21-6-4-5-20(25)15-21)9-10-24(29)17(2)19-8-7-18(23(26)14-19)11-12-32(3,30)31;1-14-10-20(27(26-14)19-5-3-4-18(23)12-19)8-9-22(28)15(2)16-6-7-17(13-25)21(24)11-16/h6-10,13-15,18H,11-12,16H2,1-5H3,(H,30,34);4-8,13-15,17H,9-12H2,1-3H3;3-7,10-12,15H,8-9,13,25H2,1-2H3.
What are the key properties of 4-[4-(aminomethyl)-3-chlorophenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;tert-butyl N-[[2-chloro-4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]phenyl]methyl]carbamate;4-[3-chloro-4-(2-methylsulfonylethyl)phenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one?
4-[4-(aminomethyl)-3-chlorophenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;tert-butyl N-[[2-chloro-4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]phenyl]methyl]carbamate;4-[3-chloro-4-(2-methylsulfonylethyl)phenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one has a molecular weight of 1426.28 g/mol, XLogP of 17.45, 24 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-3-chlorophenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;tert-butyl N-[[2-chloro-4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]phenyl]methyl]carbamate;4-[3-chloro-4-(2-methylsulfonylethyl)phenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one is sourced from PubChem (CID 158258043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).