[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-(1-methylsulfonylpiperidin-4-yl)methanone;(6-bromo-3-pyridinyl)-(1-methylsulfonylpiperidin-4-yl)methanone;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine

C40H43BrN14O10S2 — CID 167675588

About [6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-(1-methylsulfonylpiperidin-4-yl)methanone;(6-bromo-3-pyridinyl)-(1-methylsulfonylpiperidin-4-yl)methanone;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine

[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-(1-methylsulfonylpiperidin-4-yl)methanone;(6-bromo-3-pyridinyl)-(1-methylsulfonylpiperidin-4-yl)methanone;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine (PubChem CID 167675588) has the molecular formula C40H43BrN14O10S2 and a molecular weight of 1023.91 g/mol. Its IUPAC name is [6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-(1-methylsulfonylpiperidin-4-yl)methanone;(6-bromo-3-pyridinyl)-(1-methylsulfonylpiperidin-4-yl)methanone;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: [6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-(1-methylsulfonylpiperidin-4-yl)methanone;(6-bromo-3-pyridinyl)-(1-methylsulfonylpiperidin-4-yl)methanone;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine
• PubChem CID: 167675588
• Molecular Formula: C40H43BrN14O10S2
• Molecular Weight: 1023.91 g/mol
• Exact Mass: 1022.19
• IUPAC Name: [6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-(1-methylsulfonylpiperidin-4-yl)methanone;(6-bromo-3-pyridinyl)-(1-methylsulfonylpiperidin-4-yl)methanone;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine
• SMILES: CS(=O)(=O)N1CCC(C(=O)c2ccc(-n3cc(-c4ccnc(N)c4[N+](=O)[O-])cn3)nc2)CC1.CS(=O)(=O)N1CCC(C(=O)c2ccc(Br)nc2)CC1.Nc1nccc(-c2cn[nH]c2)c1[N+](=O)[O-]
• InChI: InChI=1S/C20H21N7O5S.C12H15BrN2O3S.C8H7N5O2/c1-33(31,32)25-8-5-13(6-9-25)19(28)14-2-3-17(23-10-14)26-12-15(11-24-26)16-4-7-22-20(21)18(16)27(29)30;1-19(17,18)15-6-4-9(5-7-15)12(16)10-2-3-11(13)14-8-10;9-8-7(13(14)15)6(1-2-10-8)5-3-11-12-4-5/h2-4,7,10-13H,5-6,8-9H2,1H3,(H2,21,22);2-3,8-9H,4-7H2,1H3;1-4H,(H2,9,10)(H,11,12)
• InChIKey: UTMYDHCDMWQTFV-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 345.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1023.91
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

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'}

Frequently Asked Questions

What is the IUPAC name of [6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-(1-methylsulfonylpiperidin-4-yl)methanone;(6-bromo-3-pyridinyl)-(1-methylsulfonylpiperidin-4-yl)methanone;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine?

The IUPAC name of [6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-(1-methylsulfonylpiperidin-4-yl)methanone;(6-bromo-3-pyridinyl)-(1-methylsulfonylpiperidin-4-yl)methanone;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine (CID 167675588) is [6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-(1-methylsulfonylpiperidin-4-yl)methanone;(6-bromo-3-pyridinyl)-(1-methylsulfonylpiperidin-4-yl)methanone;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine.

What is the SMILES notation for [6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-(1-methylsulfonylpiperidin-4-yl)methanone;(6-bromo-3-pyridinyl)-(1-methylsulfonylpiperidin-4-yl)methanone;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine?

The canonical SMILES for [6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-(1-methylsulfonylpiperidin-4-yl)methanone;(6-bromo-3-pyridinyl)-(1-methylsulfonylpiperidin-4-yl)methanone;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine is CS(=O)(=O)N1CCC(C(=O)c2ccc(-n3cc(-c4ccnc(N)c4[N+](=O)[O-])cn3)nc2)CC1.CS(=O)(=O)N1CCC(C(=O)c2ccc(Br)nc2)CC1.Nc1nccc(-c2cn[nH]c2)c1[N+](=O)[O-].

What is the InChIKey of [6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-(1-methylsulfonylpiperidin-4-yl)methanone;(6-bromo-3-pyridinyl)-(1-methylsulfonylpiperidin-4-yl)methanone;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine?

The InChIKey is UTMYDHCDMWQTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O5S.C12H15BrN2O3S.C8H7N5O2/c1-33(31,32)25-8-5-13(6-9-25)19(28)14-2-3-17(23-10-14)26-12-15(11-24-26)16-4-7-22-20(21)18(16)27(29)30;1-19(17,18)15-6-4-9(5-7-15)12(16)10-2-3-11(13)14-8-10;9-8-7(13(14)15)6(1-2-10-8)5-3-11-12-4-5/h2-4,7,10-13H,5-6,8-9H2,1H3,(H2,21,22);2-3,8-9H,4-7H2,1H3;1-4H,(H2,9,10)(H,11,12).

What are the key properties of [6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-(1-methylsulfonylpiperidin-4-yl)methanone;(6-bromo-3-pyridinyl)-(1-methylsulfonylpiperidin-4-yl)methanone;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine?

[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-(1-methylsulfonylpiperidin-4-yl)methanone;(6-bromo-3-pyridinyl)-(1-methylsulfonylpiperidin-4-yl)methanone;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine has a molecular weight of 1023.91 g/mol, XLogP of 4.33, 11 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-(1-methylsulfonylpiperidin-4-yl)methanone;(6-bromo-3-pyridinyl)-(1-methylsulfonylpiperidin-4-yl)methanone;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine is sourced from PubChem (CID 167675588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).