[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;N-[5-[5-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-3-oxopentan-2-yl]-3-fluoro-2-pyridinyl]methanesulfonamide;ethyl 2-(6-amino-5-fluoro-3-pyridinyl)propanoate;ethyl 2-chloropropanoate;ethyl 2-[5-fluoro-6-(methanesulfonamido)-3-pyridinyl]propanoate;ethyl 2-(5-fluoro-6-nitro-3-pyridinyl)propanoate;2-[5-fluoro-6-(methanesulfonamido)-3-pyridinyl]propanoic acid;3-fluoro-2-nitropyridine

C88H108Cl3F6N17O21S3 — CID 162076575

IUPAC[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;N-[5-[5-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-3-oxopentan-2-yl]-3-fluoro-2-pyridinyl]methanesulfonamide;ethyl 2-(6-amino-5-fluoro-3-pyridinyl)propanoate;ethyl 2-chloropropanoate;ethyl 2-[5-fluoro-6-(methanesulfonamido)-3-pyridinyl]propanoate;ethyl 2-(5-fluoro-6-nitro-3-pyridinyl)propanoate;2-[5-fluoro-6-(methanesulfonamido)-3-pyridinyl]propanoic acid;3-fluoro-2-nitropyridine
SMILESCC(C(=O)CCc1cc(C(C)(C)C)nn1-c1cccc(Cl)c1)c1cnc(NS(C)(=O)=O)c(F)c1.CC(C(=O)O)c1cnc(NS(C)(=O)=O)c(F)c1.CC(C)(C)c1cc(CN)n(-c2cccc(Cl)c2)n1.CCOC(=O)C(C)Cl.CCOC(=O)C(C)c1cnc(N)c(F)c1.CCOC(=O)C(C)c1cnc(NS(C)(=O)=O)c(F)c1.CCOC(=O)C(C)c1cnc([N+](=O)[O-])c(F)c1.O=[N+]([O-])c1ncccc1F
InChIInChI=1S/C24H28ClFN4O3S.C14H18ClN3.C11H15FN2O4S.C10H11FN2O4.C10H13FN2O2.C9H11FN2O4S.C5H9ClO2.C5H3FN2O2/c1-15(16-11-20(26)23(27-14-16)29-34(5,32)33)21(31)10-9-19-13-22(24(2,3)4)28-30(19)18-8-6-7-17(25)12-18;1-14(2,3)13-8-12(9-16)18(17-13)11-6-4-5-10(15)7-11;1-4-18-11(15)7(2)8-5-9(12)10(13-6-8)14-19(3,16)17;1-3-17-10(14)6(2)7-4-8(11)9(12-5-7)13(15)16;1-3-15-10(14)6(2)7-4-8(11)9(12)13-5-7;1-5(9(13)14)6-3-7(10)8(11-4-6)12-17(2,15)16;1-3-8-5(7)4(2)6;6-4-2-1-3-7-5(4)8(9)10/h6-8,11-15H,9-10H2,1-5H3,(H,27,29);4-8H,9,16H2,1-3H3;5-7H,4H2,1-3H3,(H,13,14);4-6H,3H2,1-2H3;4-6H,3H2,1-2H3,(H2,12,13);3-5H,1-2H3,(H,11,12)(H,13,14);4H,3H2,1-2H3;1-3H
InChIKeyZBTZLRKAJKLSLR-UHFFFAOYSA-N
MW2056.48 g/mol
LogP15.93
Rot. Bonds29

About [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;N-[5-[5-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-3-oxopentan-2-yl]-3-fluoro-2-pyridinyl]methanesulfonamide;ethyl 2-(6-amino-5-fluoro-3-pyridinyl)propanoate;ethyl 2-chloropropanoate;ethyl 2-[5-fluoro-6-(methanesulfonamido)-3-pyridinyl]propanoate;ethyl 2-(5-fluoro-6-nitro-3-pyridinyl)propanoate;2-[5-fluoro-6-(methanesulfonamido)-3-pyridinyl]propanoic acid;3-fluoro-2-nitropyridine

[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;N-[5-[5-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-3-oxopentan-2-yl]-3-fluoro-2-pyridinyl]methanesulfonamide;ethyl 2-(6-amino-5-fluoro-3-pyridinyl)propanoate;ethyl 2-chloropropanoate;ethyl 2-[5-fluoro-6-(methanesulfonamido)-3-pyridinyl]propanoate;ethyl 2-(5-fluoro-6-nitro-3-pyridinyl)propanoate;2-[5-fluoro-6-(methanesulfonamido)-3-pyridinyl]propanoic acid;3-fluoro-2-nitropyridine (PubChem CID 162076575) has the molecular formula C88H108Cl3F6N17O21S3 and a molecular weight of 2056.48 g/mol. Its IUPAC name is [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;N-[5-[5-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-3-oxopentan-2-yl]-3-fluoro-2-pyridinyl]methanesulfonamide;ethyl 2-(6-amino-5-fluoro-3-pyridinyl)propanoate;ethyl 2-chloropropanoate;ethyl 2-[5-fluoro-6-(methanesulfonamido)-3-pyridinyl]propanoate;ethyl 2-(5-fluoro-6-nitro-3-pyridinyl)propanoate;2-[5-fluoro-6-(methanesulfonamido)-3-pyridinyl]propanoic acid;3-fluoro-2-nitropyridine.

Molecular Properties

Compound Name[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;N-[5-[5-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-3-oxopentan-2-yl]-3-fluoro-2-pyridinyl]methanesulfonamide;ethyl 2-(6-amino-5-fluoro-3-pyridinyl)propanoate;ethyl 2-chloropropanoate;ethyl 2-[5-fluoro-6-(methanesulfonamido)-3-pyridinyl]propanoate;ethyl 2-(5-fluoro-6-nitro-3-pyridinyl)propanoate;2-[5-fluoro-6-(methanesulfonamido)-3-pyridinyl]propanoic acid;3-fluoro-2-nitropyridine
PubChem CID162076575
Molecular FormulaC88H108Cl3F6N17O21S3
Molecular Weight2056.48 g/mol
Exact Mass2053.60
IUPAC Name[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;N-[5-[5-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-3-oxopentan-2-yl]-3-fluoro-2-pyridinyl]methanesulfonamide;ethyl 2-(6-amino-5-fluoro-3-pyridinyl)propanoate;ethyl 2-chloropropanoate;ethyl 2-[5-fluoro-6-(methanesulfonamido)-3-pyridinyl]propanoate;ethyl 2-(5-fluoro-6-nitro-3-pyridinyl)propanoate;2-[5-fluoro-6-(methanesulfonamido)-3-pyridinyl]propanoic acid;3-fluoro-2-nitropyridine
SMILESCC(C(=O)CCc1cc(C(C)(C)C)nn1-c1cccc(Cl)c1)c1cnc(NS(C)(=O)=O)c(F)c1.CC(C(=O)O)c1cnc(NS(C)(=O)=O)c(F)c1.CC(C)(C)c1cc(CN)n(-c2cccc(Cl)c2)n1.CCOC(=O)C(C)Cl.CCOC(=O)C(C)c1cnc(N)c(F)c1.CCOC(=O)C(C)c1cnc(NS(C)(=O)=O)c(F)c1.CCOC(=O)C(C)c1cnc([N+](=O)[O-])c(F)c1.O=[N+]([O-])c1ncccc1F
InChIInChI=1S/C24H28ClFN4O3S.C14H18ClN3.C11H15FN2O4S.C10H11FN2O4.C10H13FN2O2.C9H11FN2O4S.C5H9ClO2.C5H3FN2O2/c1-15(16-11-20(26)23(27-14-16)29-34(5,32)33)21(31)10-9-19-13-22(24(2,3)4)28-30(19)18-8-6-7-17(25)12-18;1-14(2,3)13-8-12(9-16)18(17-13)11-6-4-5-10(15)7-11;1-4-18-11(15)7(2)8-5-9(12)10(13-6-8)14-19(3,16)17;1-3-17-10(14)6(2)7-4-8(11)9(12-5-7)13(15)16;1-3-15-10(14)6(2)7-4-8(11)9(12)13-5-7;1-5(9(13)14)6-3-7(10)8(11-4-6)12-17(2,15)16;1-3-8-5(7)4(2)6;6-4-2-1-3-7-5(4)8(9)10/h6-8,11-15H,9-10H2,1-5H3,(H,27,29);4-8H,9,16H2,1-3H3;5-7H,4H2,1-3H3,(H,13,14);4-6H,3H2,1-2H3;4-6H,3H2,1-2H3,(H2,12,13);3-5H,1-2H3,(H,11,12)(H,13,14);4H,3H2,1-2H3;1-3H
InChIKeyZBTZLRKAJKLSLR-UHFFFAOYSA-N
XLogP15.93
TPSA549.38 Ų
H-Bond Donors6
H-Bond Acceptors32
Rotatable Bonds29
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002056.48
LogP ≤ 515.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;N-[5-[5-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-3-oxopentan-2-yl]-3-fluoro-2-pyridinyl]methanesulfonamide;ethyl 2-(6-amino-5-fluoro-3-pyridinyl)propanoate;ethyl 2-chloropropanoate;ethyl 2-[5-fluoro-6-(methanesulfonamido)-3-pyridinyl]propanoate;ethyl 2-(5-fluoro-6-nitro-3-pyridinyl)propanoate;2-[5-fluoro-6-(methanesulfonamido)-3-pyridinyl]propanoic acid;3-fluoro-2-nitropyridine with MolForge

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Related Compounds

N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2-fluorophenyl)propanamide
CID 164613178
N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[4-[(dimethylamino)methyl]-3-fluorophenyl]propanamide
CID 70817048
[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methylcarbamic acid
CID 67498571
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
1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-(2-hydroxyethyl)phenyl]pentan-3-one
CID 158798054
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
N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2-chloro-6-fluorophenyl)acetamide
CID 164621110
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
N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2,4-difluorophenyl)acetamide
CID 164622697
1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)urea
CID 70816892
1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-N-chloromethanamine
CID 89036752
N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]propanamide
CID 70816552

Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;N-[5-[5-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-3-oxopentan-2-yl]-3-fluoro-2-pyridinyl]methanesulfonamide;ethyl 2-(6-amino-5-fluoro-3-pyridinyl)propanoate;ethyl 2-chloropropanoate;ethyl 2-[5-fluoro-6-(methanesulfonamido)-3-pyridinyl]propanoate;ethyl 2-(5-fluoro-6-nitro-3-pyridinyl)propanoate;2-[5-fluoro-6-(methanesulfonamido)-3-pyridinyl]propanoic acid;3-fluoro-2-nitropyridine?
The IUPAC name of [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;N-[5-[5-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-3-oxopentan-2-yl]-3-fluoro-2-pyridinyl]methanesulfonamide;ethyl 2-(6-amino-5-fluoro-3-pyridinyl)propanoate;ethyl 2-chloropropanoate;ethyl 2-[5-fluoro-6-(methanesulfonamido)-3-pyridinyl]propanoate;ethyl 2-(5-fluoro-6-nitro-3-pyridinyl)propanoate;2-[5-fluoro-6-(methanesulfonamido)-3-pyridinyl]propanoic acid;3-fluoro-2-nitropyridine (CID 162076575) is [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;N-[5-[5-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-3-oxopentan-2-yl]-3-fluoro-2-pyridinyl]methanesulfonamide;ethyl 2-(6-amino-5-fluoro-3-pyridinyl)propanoate;ethyl 2-chloropropanoate;ethyl 2-[5-fluoro-6-(methanesulfonamido)-3-pyridinyl]propanoate;ethyl 2-(5-fluoro-6-nitro-3-pyridinyl)propanoate;2-[5-fluoro-6-(methanesulfonamido)-3-pyridinyl]propanoic acid;3-fluoro-2-nitropyridine.
What is the SMILES notation for [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;N-[5-[5-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-3-oxopentan-2-yl]-3-fluoro-2-pyridinyl]methanesulfonamide;ethyl 2-(6-amino-5-fluoro-3-pyridinyl)propanoate;ethyl 2-chloropropanoate;ethyl 2-[5-fluoro-6-(methanesulfonamido)-3-pyridinyl]propanoate;ethyl 2-(5-fluoro-6-nitro-3-pyridinyl)propanoate;2-[5-fluoro-6-(methanesulfonamido)-3-pyridinyl]propanoic acid;3-fluoro-2-nitropyridine?
The canonical SMILES for [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;N-[5-[5-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-3-oxopentan-2-yl]-3-fluoro-2-pyridinyl]methanesulfonamide;ethyl 2-(6-amino-5-fluoro-3-pyridinyl)propanoate;ethyl 2-chloropropanoate;ethyl 2-[5-fluoro-6-(methanesulfonamido)-3-pyridinyl]propanoate;ethyl 2-(5-fluoro-6-nitro-3-pyridinyl)propanoate;2-[5-fluoro-6-(methanesulfonamido)-3-pyridinyl]propanoic acid;3-fluoro-2-nitropyridine is CC(C(=O)CCc1cc(C(C)(C)C)nn1-c1cccc(Cl)c1)c1cnc(NS(C)(=O)=O)c(F)c1.CC(C(=O)O)c1cnc(NS(C)(=O)=O)c(F)c1.CC(C)(C)c1cc(CN)n(-c2cccc(Cl)c2)n1.CCOC(=O)C(C)Cl.CCOC(=O)C(C)c1cnc(N)c(F)c1.CCOC(=O)C(C)c1cnc(NS(C)(=O)=O)c(F)c1.CCOC(=O)C(C)c1cnc([N+](=O)[O-])c(F)c1.O=[N+]([O-])c1ncccc1F.
What is the InChIKey of [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;N-[5-[5-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-3-oxopentan-2-yl]-3-fluoro-2-pyridinyl]methanesulfonamide;ethyl 2-(6-amino-5-fluoro-3-pyridinyl)propanoate;ethyl 2-chloropropanoate;ethyl 2-[5-fluoro-6-(methanesulfonamido)-3-pyridinyl]propanoate;ethyl 2-(5-fluoro-6-nitro-3-pyridinyl)propanoate;2-[5-fluoro-6-(methanesulfonamido)-3-pyridinyl]propanoic acid;3-fluoro-2-nitropyridine?
The InChIKey is ZBTZLRKAJKLSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN4O3S.C14H18ClN3.C11H15FN2O4S.C10H11FN2O4.C10H13FN2O2.C9H11FN2O4S.C5H9ClO2.C5H3FN2O2/c1-15(16-11-20(26)23(27-14-16)29-34(5,32)33)21(31)10-9-19-13-22(24(2,3)4)28-30(19)18-8-6-7-17(25)12-18;1-14(2,3)13-8-12(9-16)18(17-13)11-6-4-5-10(15)7-11;1-4-18-11(15)7(2)8-5-9(12)10(13-6-8)14-19(3,16)17;1-3-17-10(14)6(2)7-4-8(11)9(12-5-7)13(15)16;1-3-15-10(14)6(2)7-4-8(11)9(12)13-5-7;1-5(9(13)14)6-3-7(10)8(11-4-6)12-17(2,15)16;1-3-8-5(7)4(2)6;6-4-2-1-3-7-5(4)8(9)10/h6-8,11-15H,9-10H2,1-5H3,(H,27,29);4-8H,9,16H2,1-3H3;5-7H,4H2,1-3H3,(H,13,14);4-6H,3H2,1-2H3;4-6H,3H2,1-2H3,(H2,12,13);3-5H,1-2H3,(H,11,12)(H,13,14);4H,3H2,1-2H3;1-3H.
What are the key properties of [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;N-[5-[5-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-3-oxopentan-2-yl]-3-fluoro-2-pyridinyl]methanesulfonamide;ethyl 2-(6-amino-5-fluoro-3-pyridinyl)propanoate;ethyl 2-chloropropanoate;ethyl 2-[5-fluoro-6-(methanesulfonamido)-3-pyridinyl]propanoate;ethyl 2-(5-fluoro-6-nitro-3-pyridinyl)propanoate;2-[5-fluoro-6-(methanesulfonamido)-3-pyridinyl]propanoic acid;3-fluoro-2-nitropyridine?
[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;N-[5-[5-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-3-oxopentan-2-yl]-3-fluoro-2-pyridinyl]methanesulfonamide;ethyl 2-(6-amino-5-fluoro-3-pyridinyl)propanoate;ethyl 2-chloropropanoate;ethyl 2-[5-fluoro-6-(methanesulfonamido)-3-pyridinyl]propanoate;ethyl 2-(5-fluoro-6-nitro-3-pyridinyl)propanoate;2-[5-fluoro-6-(methanesulfonamido)-3-pyridinyl]propanoic acid;3-fluoro-2-nitropyridine has a molecular weight of 2056.48 g/mol, XLogP of 15.93, 29 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;N-[5-[5-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-3-oxopentan-2-yl]-3-fluoro-2-pyridinyl]methanesulfonamide;ethyl 2-(6-amino-5-fluoro-3-pyridinyl)propanoate;ethyl 2-chloropropanoate;ethyl 2-[5-fluoro-6-(methanesulfonamido)-3-pyridinyl]propanoate;ethyl 2-(5-fluoro-6-nitro-3-pyridinyl)propanoate;2-[5-fluoro-6-(methanesulfonamido)-3-pyridinyl]propanoic acid;3-fluoro-2-nitropyridine is sourced from PubChem (CID 162076575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).