1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methyl-4-nitropyrazole;bis(1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-amine);N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydrochloride

C68H51ClF24N14O9 — CID 158761160

About 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methyl-4-nitropyrazole;bis(1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-amine);N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydrochloride

1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methyl-4-nitropyrazole;bis(1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-amine);N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydrochloride (PubChem CID 158761160) has the molecular formula C68H51ClF24N14O9 and a molecular weight of 1699.65 g/mol. Its IUPAC name is 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methyl-4-nitropyrazole;bis(1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-amine);N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methyl-4-nitropyrazole;bis(1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-amine);N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydrochloride
• PubChem CID: 158761160
• Molecular Formula: C68H51ClF24N14O9
• Molecular Weight: 1699.65 g/mol
• Exact Mass: 1698.33
• IUPAC Name: 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methyl-4-nitropyrazole;bis(1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-amine);N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydrochloride
• SMILES: Cc1c(N)cnn1Cc1ccc(C(F)(F)F)cc1C(F)(F)F.Cc1c(N)cnn1Cc1ccc(C(F)(F)F)cc1C(F)(F)F.Cc1c(NC(=O)c2cc(-c3ccco3)on2)cnn1Cc1ccc(C(F)(F)F)cc1C(F)(F)F.Cc1c([N+](=O)[O-])cnn1Cc1ccc(C(F)(F)F)cc1C(F)(F)F.Cl.O=C(O)c1cc(-c2ccco2)on1
• InChI: InChI=1S/C21H14F6N4O3.C13H9F6N3O2.2C13H11F6N3.C8H5NO4.ClH/c1-11-16(29-19(32)15-8-18(34-30-15)17-3-2-6-33-17)9-28-31(11)10-12-4-5-13(20(22,23)24)7-14(12)21(25,26)27;1-7-11(22(23)24)5-20-21(7)6-8-2-3-9(12(14,15)16)4-10(8)13(17,18)19;2*1-7-11(20)5-21-22(7)6-8-2-3-9(12(14,15)16)4-10(8)13(17,18)19;10-8(11)5-4-7(13-9-5)6-2-1-3-12-6;/h2-9H,10H2,1H3,(H,29,32);2-5H,6H2,1H3;2*2-5H,6,20H2,1H3;1-4H,(H,10,11);1H
• InChIKey: XRMUSZXDZIPUHU-UHFFFAOYSA-N
• XLogP: 19.74
• TPSA: 311.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1699.65
LogP ≤ 5	19.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'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-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methyl-4-nitropyrazole;bis(1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-amine);N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydrochloride?

The IUPAC name of 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methyl-4-nitropyrazole;bis(1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-amine);N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydrochloride (CID 158761160) is 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methyl-4-nitropyrazole;bis(1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-amine);N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydrochloride.

What is the SMILES notation for 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methyl-4-nitropyrazole;bis(1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-amine);N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydrochloride?

The canonical SMILES for 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methyl-4-nitropyrazole;bis(1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-amine);N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydrochloride is Cc1c(N)cnn1Cc1ccc(C(F)(F)F)cc1C(F)(F)F.Cc1c(N)cnn1Cc1ccc(C(F)(F)F)cc1C(F)(F)F.Cc1c(NC(=O)c2cc(-c3ccco3)on2)cnn1Cc1ccc(C(F)(F)F)cc1C(F)(F)F.Cc1c([N+](=O)[O-])cnn1Cc1ccc(C(F)(F)F)cc1C(F)(F)F.Cl.O=C(O)c1cc(-c2ccco2)on1.

What is the InChIKey of 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methyl-4-nitropyrazole;bis(1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-amine);N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydrochloride?

The InChIKey is XRMUSZXDZIPUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F6N4O3.C13H9F6N3O2.2C13H11F6N3.C8H5NO4.ClH/c1-11-16(29-19(32)15-8-18(34-30-15)17-3-2-6-33-17)9-28-31(11)10-12-4-5-13(20(22,23)24)7-14(12)21(25,26)27;1-7-11(22(23)24)5-20-21(7)6-8-2-3-9(12(14,15)16)4-10(8)13(17,18)19;2*1-7-11(20)5-21-22(7)6-8-2-3-9(12(14,15)16)4-10(8)13(17,18)19;10-8(11)5-4-7(13-9-5)6-2-1-3-12-6;/h2-9H,10H2,1H3,(H,29,32);2-5H,6H2,1H3;2*2-5H,6,20H2,1H3;1-4H,(H,10,11);1H.

What are the key properties of 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methyl-4-nitropyrazole;bis(1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-amine);N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydrochloride?

1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methyl-4-nitropyrazole;bis(1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-amine);N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydrochloride has a molecular weight of 1699.65 g/mol, XLogP of 19.74, 14 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methyl-4-nitropyrazole;bis(1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-amine);N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 158761160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).