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

C42H43BrF6N16O6 — CID 167664797

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

1-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]-3-cyclopropylurea;1-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]-3-cyclopropylurea;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine (PubChem CID 167664797) has the molecular formula C42H43BrF6N16O6 and a molecular weight of 1061.80 g/mol. Its IUPAC name is 1-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]-3-cyclopropylurea;1-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]-3-cyclopropylurea;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: 1-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]-3-cyclopropylurea;1-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]-3-cyclopropylurea;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine
• PubChem CID: 167664797
• Molecular Formula: C42H43BrF6N16O6
• Molecular Weight: 1061.80 g/mol
• Exact Mass: 1060.26
• IUPAC Name: 1-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]-3-cyclopropylurea;1-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]-3-cyclopropylurea;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine
• SMILES: Nc1nccc(-c2cn[nH]c2)c1[N+](=O)[O-].Nc1nccc(-c2cnn(-c3ccc(C(CCNC(=O)NC4CC4)C(F)(F)F)cn3)c2)c1[N+](=O)[O-].O=C(NCCC(c1ccc(Br)nc1)C(F)(F)F)NC1CC1
• InChI: InChI=1S/C21H21F3N8O3.C13H15BrF3N3O.C8H7N5O2/c22-21(23,24)16(6-8-27-20(33)30-14-2-3-14)12-1-4-17(28-9-12)31-11-13(10-29-31)15-5-7-26-19(25)18(15)32(34)35;14-11-4-1-8(7-19-11)10(13(15,16)17)5-6-18-12(21)20-9-2-3-9;9-8-7(13(14)15)6(1-2-10-8)5-3-11-12-4-5/h1,4-5,7,9-11,14,16H,2-3,6,8H2,(H2,25,26)(H2,27,30,33);1,4,7,9-10H,2-3,5-6H2,(H2,18,20,21);1-4H,(H2,9,10)(H,11,12)
• InChIKey: SLVUHHVZXAFNHP-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 318.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1061.80
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

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 1-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]-3-cyclopropylurea;1-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]-3-cyclopropylurea;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine?

The IUPAC name of 1-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]-3-cyclopropylurea;1-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]-3-cyclopropylurea;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine (CID 167664797) is 1-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]-3-cyclopropylurea;1-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]-3-cyclopropylurea;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine.

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

The canonical SMILES for 1-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]-3-cyclopropylurea;1-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]-3-cyclopropylurea;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine is Nc1nccc(-c2cn[nH]c2)c1[N+](=O)[O-].Nc1nccc(-c2cnn(-c3ccc(C(CCNC(=O)NC4CC4)C(F)(F)F)cn3)c2)c1[N+](=O)[O-].O=C(NCCC(c1ccc(Br)nc1)C(F)(F)F)NC1CC1.

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

The InChIKey is SLVUHHVZXAFNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N8O3.C13H15BrF3N3O.C8H7N5O2/c22-21(23,24)16(6-8-27-20(33)30-14-2-3-14)12-1-4-17(28-9-12)31-11-13(10-29-31)15-5-7-26-19(25)18(15)32(34)35;14-11-4-1-8(7-19-11)10(13(15,16)17)5-6-18-12(21)20-9-2-3-9;9-8-7(13(14)15)6(1-2-10-8)5-3-11-12-4-5/h1,4-5,7,9-11,14,16H,2-3,6,8H2,(H2,25,26)(H2,27,30,33);1,4,7,9-10H,2-3,5-6H2,(H2,18,20,21);1-4H,(H2,9,10)(H,11,12).

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

1-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]-3-cyclopropylurea;1-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]-3-cyclopropylurea;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine has a molecular weight of 1061.80 g/mol, XLogP of 7.62, 15 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]-3-cyclopropylurea;1-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]-3-cyclopropylurea;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine is sourced from PubChem (CID 167664797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).