1-butyl-4-nitropyrazole;1-butylpyrazol-4-amine;2-(1-butylpyrazol-4-yl)-1-[5-(furan-2-yl)-1,2-oxazol-3-yl]ethanone;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;4-nitro-1H-pyrazole;1,1,1-trifluoro-4-iodobutane

C45H55F3IN13O11 — CID 158938796

About 1-butyl-4-nitropyrazole;1-butylpyrazol-4-amine;2-(1-butylpyrazol-4-yl)-1-[5-(furan-2-yl)-1,2-oxazol-3-yl]ethanone;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;4-nitro-1H-pyrazole;1,1,1-trifluoro-4-iodobutane

1-butyl-4-nitropyrazole;1-butylpyrazol-4-amine;2-(1-butylpyrazol-4-yl)-1-[5-(furan-2-yl)-1,2-oxazol-3-yl]ethanone;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;4-nitro-1H-pyrazole;1,1,1-trifluoro-4-iodobutane (PubChem CID 158938796) has the molecular formula C45H55F3IN13O11 and a molecular weight of 1137.91 g/mol. Its IUPAC name is 1-butyl-4-nitropyrazole;1-butylpyrazol-4-amine;2-(1-butylpyrazol-4-yl)-1-[5-(furan-2-yl)-1,2-oxazol-3-yl]ethanone;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;4-nitro-1H-pyrazole;1,1,1-trifluoro-4-iodobutane.

Molecular Properties

• Compound Name: 1-butyl-4-nitropyrazole;1-butylpyrazol-4-amine;2-(1-butylpyrazol-4-yl)-1-[5-(furan-2-yl)-1,2-oxazol-3-yl]ethanone;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;4-nitro-1H-pyrazole;1,1,1-trifluoro-4-iodobutane
• PubChem CID: 158938796
• Molecular Formula: C45H55F3IN13O11
• Molecular Weight: 1137.91 g/mol
• Exact Mass: 1137.31
• IUPAC Name: 1-butyl-4-nitropyrazole;1-butylpyrazol-4-amine;2-(1-butylpyrazol-4-yl)-1-[5-(furan-2-yl)-1,2-oxazol-3-yl]ethanone;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;4-nitro-1H-pyrazole;1,1,1-trifluoro-4-iodobutane
• SMILES: CCCCn1cc(CC(=O)c2cc(-c3ccco3)on2)cn1.CCCCn1cc(N)cn1.CCCCn1cc([N+](=O)[O-])cn1.FC(F)(F)CCCI.O=C(O)c1cc(-c2ccco2)on1.O=[N+]([O-])c1cn[nH]c1
• InChI: InChI=1S/C16H17N3O3.C8H5NO4.C7H11N3O2.C7H13N3.C4H6F3I.C3H3N3O2/c1-2-3-6-19-11-12(10-17-19)8-14(20)13-9-16(22-18-13)15-5-4-7-21-15;10-8(11)5-4-7(13-9-5)6-2-1-3-12-6;1-2-3-4-9-6-7(5-8-9)10(11)12;1-2-3-4-10-6-7(8)5-9-10;5-4(6,7)2-1-3-8;7-6(8)3-1-4-5-2-3/h4-5,7,9-11H,2-3,6,8H2,1H3;1-4H,(H,10,11);5-6H,2-4H2,1H3;5-6H,2-4,8H2,1H3;1-3H2;1-2H,(H,4,5)
• InChIKey: JJZJCKDLWJGJOF-UHFFFAOYSA-N
• XLogP: 10.93
• TPSA: 327.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.91
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-butyl-4-nitropyrazole;1-butylpyrazol-4-amine;2-(1-butylpyrazol-4-yl)-1-[5-(furan-2-yl)-1,2-oxazol-3-yl]ethanone;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;4-nitro-1H-pyrazole;1,1,1-trifluoro-4-iodobutane?

The IUPAC name of 1-butyl-4-nitropyrazole;1-butylpyrazol-4-amine;2-(1-butylpyrazol-4-yl)-1-[5-(furan-2-yl)-1,2-oxazol-3-yl]ethanone;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;4-nitro-1H-pyrazole;1,1,1-trifluoro-4-iodobutane (CID 158938796) is 1-butyl-4-nitropyrazole;1-butylpyrazol-4-amine;2-(1-butylpyrazol-4-yl)-1-[5-(furan-2-yl)-1,2-oxazol-3-yl]ethanone;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;4-nitro-1H-pyrazole;1,1,1-trifluoro-4-iodobutane.

What is the SMILES notation for 1-butyl-4-nitropyrazole;1-butylpyrazol-4-amine;2-(1-butylpyrazol-4-yl)-1-[5-(furan-2-yl)-1,2-oxazol-3-yl]ethanone;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;4-nitro-1H-pyrazole;1,1,1-trifluoro-4-iodobutane?

The canonical SMILES for 1-butyl-4-nitropyrazole;1-butylpyrazol-4-amine;2-(1-butylpyrazol-4-yl)-1-[5-(furan-2-yl)-1,2-oxazol-3-yl]ethanone;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;4-nitro-1H-pyrazole;1,1,1-trifluoro-4-iodobutane is CCCCn1cc(CC(=O)c2cc(-c3ccco3)on2)cn1.CCCCn1cc(N)cn1.CCCCn1cc([N+](=O)[O-])cn1.FC(F)(F)CCCI.O=C(O)c1cc(-c2ccco2)on1.O=[N+]([O-])c1cn[nH]c1.

What is the InChIKey of 1-butyl-4-nitropyrazole;1-butylpyrazol-4-amine;2-(1-butylpyrazol-4-yl)-1-[5-(furan-2-yl)-1,2-oxazol-3-yl]ethanone;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;4-nitro-1H-pyrazole;1,1,1-trifluoro-4-iodobutane?

The InChIKey is JJZJCKDLWJGJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3.C8H5NO4.C7H11N3O2.C7H13N3.C4H6F3I.C3H3N3O2/c1-2-3-6-19-11-12(10-17-19)8-14(20)13-9-16(22-18-13)15-5-4-7-21-15;10-8(11)5-4-7(13-9-5)6-2-1-3-12-6;1-2-3-4-9-6-7(5-8-9)10(11)12;1-2-3-4-10-6-7(8)5-9-10;5-4(6,7)2-1-3-8;7-6(8)3-1-4-5-2-3/h4-5,7,9-11H,2-3,6,8H2,1H3;1-4H,(H,10,11);5-6H,2-4H2,1H3;5-6H,2-4,8H2,1H3;1-3H2;1-2H,(H,4,5).

What are the key properties of 1-butyl-4-nitropyrazole;1-butylpyrazol-4-amine;2-(1-butylpyrazol-4-yl)-1-[5-(furan-2-yl)-1,2-oxazol-3-yl]ethanone;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;4-nitro-1H-pyrazole;1,1,1-trifluoro-4-iodobutane?

1-butyl-4-nitropyrazole;1-butylpyrazol-4-amine;2-(1-butylpyrazol-4-yl)-1-[5-(furan-2-yl)-1,2-oxazol-3-yl]ethanone;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;4-nitro-1H-pyrazole;1,1,1-trifluoro-4-iodobutane has a molecular weight of 1137.91 g/mol, XLogP of 10.93, 19 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-4-nitropyrazole;1-butylpyrazol-4-amine;2-(1-butylpyrazol-4-yl)-1-[5-(furan-2-yl)-1,2-oxazol-3-yl]ethanone;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;4-nitro-1H-pyrazole;1,1,1-trifluoro-4-iodobutane is sourced from PubChem (CID 158938796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).