2-chloro-5-nitropyridine;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-(6-pyrrolidin-1-yl-3-pyridinyl)butan-2-one;5-nitro-2-pyrrolidin-1-ylpyridine;6-pyrrolidin-1-ylpyridin-3-amine;1-(6-pyrrolidin-1-yl-3-pyridinyl)propan-2-one

C69H80Cl3N17O6 — CID 158707450

IUPAC2-chloro-5-nitropyridine;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-(6-pyrrolidin-1-yl-3-pyridinyl)butan-2-one;5-nitro-2-pyrrolidin-1-ylpyridine;6-pyrrolidin-1-ylpyridin-3-amine;1-(6-pyrrolidin-1-yl-3-pyridinyl)propan-2-one
SMILESCC(=O)Cc1ccc(N2CCCC2)nc1.Cc1cc(CCC(=O)Cc2ccc(N3CCCC3)nc2)n(-c2cccc(Cl)c2)n1.Cc1cc(CN)n(-c2cccc(Cl)c2)n1.Nc1ccc(N2CCCC2)nc1.O=[N+]([O-])c1ccc(Cl)nc1.O=[N+]([O-])c1ccc(N2CCCC2)nc1
InChIInChI=1S/C23H25ClN4O.C12H16N2O.C11H12ClN3.C9H11N3O2.C9H13N3.C5H3ClN2O2/c1-17-13-21(28(26-17)20-6-4-5-19(24)15-20)8-9-22(29)14-18-7-10-23(25-16-18)27-11-2-3-12-27;1-10(15)8-11-4-5-12(13-9-11)14-6-2-3-7-14;1-8-5-11(7-13)15(14-8)10-4-2-3-9(12)6-10;13-12(14)8-3-4-9(10-7-8)11-5-1-2-6-11;10-8-3-4-9(11-7-8)12-5-1-2-6-12;6-5-2-1-4(3-7-5)8(9)10/h4-7,10,13,15-16H,2-3,8-9,11-12,14H2,1H3;4-5,9H,2-3,6-8H2,1H3;2-6H,7,13H2,1H3;3-4,7H,1-2,5-6H2;3-4,7H,1-2,5-6,10H2;1-3H
InChIKeyIIHGJJQEOTZDPG-UHFFFAOYSA-N
MW1349.87 g/mol
LogP13.18
Rot. Bonds16

About 2-chloro-5-nitropyridine;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-(6-pyrrolidin-1-yl-3-pyridinyl)butan-2-one;5-nitro-2-pyrrolidin-1-ylpyridine;6-pyrrolidin-1-ylpyridin-3-amine;1-(6-pyrrolidin-1-yl-3-pyridinyl)propan-2-one

2-chloro-5-nitropyridine;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-(6-pyrrolidin-1-yl-3-pyridinyl)butan-2-one;5-nitro-2-pyrrolidin-1-ylpyridine;6-pyrrolidin-1-ylpyridin-3-amine;1-(6-pyrrolidin-1-yl-3-pyridinyl)propan-2-one (PubChem CID 158707450) has the molecular formula C69H80Cl3N17O6 and a molecular weight of 1349.87 g/mol. Its IUPAC name is 2-chloro-5-nitropyridine;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-(6-pyrrolidin-1-yl-3-pyridinyl)butan-2-one;5-nitro-2-pyrrolidin-1-ylpyridine;6-pyrrolidin-1-ylpyridin-3-amine;1-(6-pyrrolidin-1-yl-3-pyridinyl)propan-2-one.

Molecular Properties

Compound Name2-chloro-5-nitropyridine;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-(6-pyrrolidin-1-yl-3-pyridinyl)butan-2-one;5-nitro-2-pyrrolidin-1-ylpyridine;6-pyrrolidin-1-ylpyridin-3-amine;1-(6-pyrrolidin-1-yl-3-pyridinyl)propan-2-one
PubChem CID158707450
Molecular FormulaC69H80Cl3N17O6
Molecular Weight1349.87 g/mol
Exact Mass1347.55
IUPAC Name2-chloro-5-nitropyridine;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-(6-pyrrolidin-1-yl-3-pyridinyl)butan-2-one;5-nitro-2-pyrrolidin-1-ylpyridine;6-pyrrolidin-1-ylpyridin-3-amine;1-(6-pyrrolidin-1-yl-3-pyridinyl)propan-2-one
SMILESCC(=O)Cc1ccc(N2CCCC2)nc1.Cc1cc(CCC(=O)Cc2ccc(N3CCCC3)nc2)n(-c2cccc(Cl)c2)n1.Cc1cc(CN)n(-c2cccc(Cl)c2)n1.Nc1ccc(N2CCCC2)nc1.O=[N+]([O-])c1ccc(Cl)nc1.O=[N+]([O-])c1ccc(N2CCCC2)nc1
InChIInChI=1S/C23H25ClN4O.C12H16N2O.C11H12ClN3.C9H11N3O2.C9H13N3.C5H3ClN2O2/c1-17-13-21(28(26-17)20-6-4-5-19(24)15-20)8-9-22(29)14-18-7-10-23(25-16-18)27-11-2-3-12-27;1-10(15)8-11-4-5-12(13-9-11)14-6-2-3-7-14;1-8-5-11(7-13)15(14-8)10-4-2-3-9(12)6-10;13-12(14)8-3-4-9(10-7-8)11-5-1-2-6-11;10-8-3-4-9(11-7-8)12-5-1-2-6-12;6-5-2-1-4(3-7-5)8(9)10/h4-7,10,13,15-16H,2-3,8-9,11-12,14H2,1H3;4-5,9H,2-3,6-8H2,1H3;2-6H,7,13H2,1H3;3-4,7H,1-2,5-6H2;3-4,7H,1-2,5-6,10H2;1-3H
InChIKeyIIHGJJQEOTZDPG-UHFFFAOYSA-N
XLogP13.18
TPSA285.51 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001349.87
LogP ≤ 513.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;2-chloro-3-iodo-5-nitropyridine;2-chloro-5-nitro-3-(trifluoromethyl)pyridine;1-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;N,N-dimethyl-5-nitro-3-(trifluoromethyl)pyridin-2-amine;2-N,2-N-dimethyl-3-(trifluoromethyl)pyridine-2,5-diamine
CID 157935435
Bis(2-chloro-5-nitropyridine);2-[4-(3-methylbutyl)triazol-1-yl]-5-nitropyridine;6-[4-(3-methylbutyl)triazol-1-yl]pyridin-3-amine;1-[6-[4-(3-methylbutyl)triazol-1-yl]-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;6-nitrotetrazolo[1,5-a]pyridine
CID 159975264
2-chloro-3-iodo-5-nitropyridine;2-chloro-5-nitro-3-(trifluoromethyl)pyridine;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;1-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;N,N-dimethyl-5-nitro-3-(trifluoromethyl)pyridin-2-amine;2-N,2-N-dimethyl-3-(trifluoromethyl)pyridine-2,5-diamine
CID 162054399
2-Azido-5-nitropyridine;2-chloro-5-nitropyridine;2-[4-(3-methylbutyl)triazol-1-yl]-5-nitropyridine;6-[4-(3-methylbutyl)triazol-1-yl]pyridin-3-amine;1-[6-[4-(3-methylbutyl)triazol-1-yl]-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;6-nitrotetrazolo[1,5-a]pyridine
CID 162088255
1,3-bis(2-chlorophenyl)-1,3-bis[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]propan-2-one
CID 142754266
1,3-bis(2-chlorophenyl)-1,3-bis[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-3-pyridinyl]propan-2-one
CID 142754268
2-[(5-Amino-2-pyridinyl)amino]ethanol;4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[6-(2-hydroxyethylamino)-3-pyridinyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;2-chloro-5-nitropyridine;1-[6-(2-hydroxyethylamino)-3-pyridinyl]propan-2-one;2-[(5-nitro-2-pyridinyl)amino]ethanol
CID 157426061
2-[(5-Amino-2-pyridinyl)amino]ethanol;2-chloro-5-nitropyridine;4-[2-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]-1-[6-(2-hydroxyethylamino)-3-pyridinyl]butan-2-one;[2-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methanamine;1-[6-(2-hydroxyethylamino)-3-pyridinyl]propan-2-one;2-[(5-nitro-2-pyridinyl)amino]ethanol;hydrochloride
CID 157461240
[3-Tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-(6-pyrrolidin-1-yl-3-pyridinyl)butan-2-one;2-chloro-5-nitropyridine;5-nitro-2-pyrrolidin-1-ylpyridine;6-pyrrolidin-1-ylpyridin-3-amine;1-(6-pyrrolidin-1-yl-3-pyridinyl)propan-2-one
CID 157734764
[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[6-(2-methoxyethylamino)-3-pyridinyl]butan-2-one;2-chloro-5-nitropyridine;1-[6-(2-methoxyethylamino)-3-pyridinyl]propan-2-one;N-(2-methoxyethyl)-5-nitropyridin-2-amine;2-N-(2-methoxyethyl)pyridine-2,5-diamine;hydrochloride
CID 157842726
1-[4-(3-amino-5-chloro-2-pyridinyl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone;3-chloro-N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]benzamide;1-(5-chloro-3-nitro-2-pyridinyl)piperazine;1-[4-(5-chloro-3-nitro-2-pyridinyl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone;2-(3,5-dimethylpyrazol-1-yl)acetic acid;methane;hydrochloride
CID 157851683
2-[3-Amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-(2-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[5-(4-methylpiperazin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-5-ium-2-yl]ethanone;1-methylpiperazine
CID 157869321

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitropyridine;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-(6-pyrrolidin-1-yl-3-pyridinyl)butan-2-one;5-nitro-2-pyrrolidin-1-ylpyridine;6-pyrrolidin-1-ylpyridin-3-amine;1-(6-pyrrolidin-1-yl-3-pyridinyl)propan-2-one?
The IUPAC name of 2-chloro-5-nitropyridine;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-(6-pyrrolidin-1-yl-3-pyridinyl)butan-2-one;5-nitro-2-pyrrolidin-1-ylpyridine;6-pyrrolidin-1-ylpyridin-3-amine;1-(6-pyrrolidin-1-yl-3-pyridinyl)propan-2-one (CID 158707450) is 2-chloro-5-nitropyridine;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-(6-pyrrolidin-1-yl-3-pyridinyl)butan-2-one;5-nitro-2-pyrrolidin-1-ylpyridine;6-pyrrolidin-1-ylpyridin-3-amine;1-(6-pyrrolidin-1-yl-3-pyridinyl)propan-2-one.
What is the SMILES notation for 2-chloro-5-nitropyridine;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-(6-pyrrolidin-1-yl-3-pyridinyl)butan-2-one;5-nitro-2-pyrrolidin-1-ylpyridine;6-pyrrolidin-1-ylpyridin-3-amine;1-(6-pyrrolidin-1-yl-3-pyridinyl)propan-2-one?
The canonical SMILES for 2-chloro-5-nitropyridine;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-(6-pyrrolidin-1-yl-3-pyridinyl)butan-2-one;5-nitro-2-pyrrolidin-1-ylpyridine;6-pyrrolidin-1-ylpyridin-3-amine;1-(6-pyrrolidin-1-yl-3-pyridinyl)propan-2-one is CC(=O)Cc1ccc(N2CCCC2)nc1.Cc1cc(CCC(=O)Cc2ccc(N3CCCC3)nc2)n(-c2cccc(Cl)c2)n1.Cc1cc(CN)n(-c2cccc(Cl)c2)n1.Nc1ccc(N2CCCC2)nc1.O=[N+]([O-])c1ccc(Cl)nc1.O=[N+]([O-])c1ccc(N2CCCC2)nc1.
What is the InChIKey of 2-chloro-5-nitropyridine;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-(6-pyrrolidin-1-yl-3-pyridinyl)butan-2-one;5-nitro-2-pyrrolidin-1-ylpyridine;6-pyrrolidin-1-ylpyridin-3-amine;1-(6-pyrrolidin-1-yl-3-pyridinyl)propan-2-one?
The InChIKey is IIHGJJQEOTZDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O.C12H16N2O.C11H12ClN3.C9H11N3O2.C9H13N3.C5H3ClN2O2/c1-17-13-21(28(26-17)20-6-4-5-19(24)15-20)8-9-22(29)14-18-7-10-23(25-16-18)27-11-2-3-12-27;1-10(15)8-11-4-5-12(13-9-11)14-6-2-3-7-14;1-8-5-11(7-13)15(14-8)10-4-2-3-9(12)6-10;13-12(14)8-3-4-9(10-7-8)11-5-1-2-6-11;10-8-3-4-9(11-7-8)12-5-1-2-6-12;6-5-2-1-4(3-7-5)8(9)10/h4-7,10,13,15-16H,2-3,8-9,11-12,14H2,1H3;4-5,9H,2-3,6-8H2,1H3;2-6H,7,13H2,1H3;3-4,7H,1-2,5-6H2;3-4,7H,1-2,5-6,10H2;1-3H.
What are the key properties of 2-chloro-5-nitropyridine;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-(6-pyrrolidin-1-yl-3-pyridinyl)butan-2-one;5-nitro-2-pyrrolidin-1-ylpyridine;6-pyrrolidin-1-ylpyridin-3-amine;1-(6-pyrrolidin-1-yl-3-pyridinyl)propan-2-one?
2-chloro-5-nitropyridine;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-(6-pyrrolidin-1-yl-3-pyridinyl)butan-2-one;5-nitro-2-pyrrolidin-1-ylpyridine;6-pyrrolidin-1-ylpyridin-3-amine;1-(6-pyrrolidin-1-yl-3-pyridinyl)propan-2-one has a molecular weight of 1349.87 g/mol, XLogP of 13.18, 16 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitropyridine;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-(6-pyrrolidin-1-yl-3-pyridinyl)butan-2-one;5-nitro-2-pyrrolidin-1-ylpyridine;6-pyrrolidin-1-ylpyridin-3-amine;1-(6-pyrrolidin-1-yl-3-pyridinyl)propan-2-one is sourced from PubChem (CID 158707450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).