5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid;5-(1,3-benzodioxol-5-yl)-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;4-nitro-1H-pyrazole;3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;[4-(trifluoromethyl)-3-pyridinyl]methanol;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine

C62H46F12N18O14 — CID 158035499

About 5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid;5-(1,3-benzodioxol-5-yl)-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;4-nitro-1H-pyrazole;3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;[4-(trifluoromethyl)-3-pyridinyl]methanol;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine

5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid;5-(1,3-benzodioxol-5-yl)-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;4-nitro-1H-pyrazole;3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;[4-(trifluoromethyl)-3-pyridinyl]methanol;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine (PubChem CID 158035499) has the molecular formula C62H46F12N18O14 and a molecular weight of 1495.14 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid;5-(1,3-benzodioxol-5-yl)-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;4-nitro-1H-pyrazole;3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;[4-(trifluoromethyl)-3-pyridinyl]methanol;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine.

Molecular Properties

• Compound Name: 5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid;5-(1,3-benzodioxol-5-yl)-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;4-nitro-1H-pyrazole;3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;[4-(trifluoromethyl)-3-pyridinyl]methanol;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine
• PubChem CID: 158035499
• Molecular Formula: C62H46F12N18O14
• Molecular Weight: 1495.14 g/mol
• Exact Mass: 1494.32
• IUPAC Name: 5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid;5-(1,3-benzodioxol-5-yl)-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;4-nitro-1H-pyrazole;3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;[4-(trifluoromethyl)-3-pyridinyl]methanol;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine
• SMILES: Nc1cnn(Cc2cnccc2C(F)(F)F)c1.O=C(Nc1cnn(Cc2cnccc2C(F)(F)F)c1)c1cc(-c2ccc3c(c2)OCO3)on1.O=C(O)c1cc(-c2ccc3c(c2)OCO3)on1.O=[N+]([O-])c1cn[nH]c1.O=[N+]([O-])c1cnn(Cc2cnccc2C(F)(F)F)c1.OCc1cnccc1C(F)(F)F
• InChI: InChI=1S/C21H14F3N5O4.C11H7NO5.C10H7F3N4O2.C10H9F3N4.C7H6F3NO.C3H3N3O2/c22-21(23,24)15-3-4-25-7-13(15)9-29-10-14(8-26-29)27-20(30)16-6-18(33-28-16)12-1-2-17-19(5-12)32-11-31-17;13-11(14)7-4-9(17-12-7)6-1-2-8-10(3-6)16-5-15-8;11-10(12,13)9-1-2-14-3-7(9)5-16-6-8(4-15-16)17(18)19;11-10(12,13)9-1-2-15-3-7(9)5-17-6-8(14)4-16-17;8-7(9,10)6-1-2-11-3-5(6)4-12;7-6(8)3-1-4-5-2-3/h1-8,10H,9,11H2,(H,27,30);1-4H,5H2,(H,13,14);1-4,6H,5H2;1-4,6H,5,14H2;1-3,12H,4H2;1-2H,(H,4,5)
• InChIKey: FHRUBGAIMDCXDW-UHFFFAOYSA-N
• XLogP: 11.84
• TPSA: 421.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 14
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1495.14
LogP ≤ 5	11.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

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 5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid;5-(1,3-benzodioxol-5-yl)-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;4-nitro-1H-pyrazole;3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;[4-(trifluoromethyl)-3-pyridinyl]methanol;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine?

The IUPAC name of 5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid;5-(1,3-benzodioxol-5-yl)-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;4-nitro-1H-pyrazole;3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;[4-(trifluoromethyl)-3-pyridinyl]methanol;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine (CID 158035499) is 5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid;5-(1,3-benzodioxol-5-yl)-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;4-nitro-1H-pyrazole;3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;[4-(trifluoromethyl)-3-pyridinyl]methanol;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine.

What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid;5-(1,3-benzodioxol-5-yl)-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;4-nitro-1H-pyrazole;3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;[4-(trifluoromethyl)-3-pyridinyl]methanol;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine?

The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid;5-(1,3-benzodioxol-5-yl)-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;4-nitro-1H-pyrazole;3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;[4-(trifluoromethyl)-3-pyridinyl]methanol;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine is Nc1cnn(Cc2cnccc2C(F)(F)F)c1.O=C(Nc1cnn(Cc2cnccc2C(F)(F)F)c1)c1cc(-c2ccc3c(c2)OCO3)on1.O=C(O)c1cc(-c2ccc3c(c2)OCO3)on1.O=[N+]([O-])c1cn[nH]c1.O=[N+]([O-])c1cnn(Cc2cnccc2C(F)(F)F)c1.OCc1cnccc1C(F)(F)F.

What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid;5-(1,3-benzodioxol-5-yl)-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;4-nitro-1H-pyrazole;3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;[4-(trifluoromethyl)-3-pyridinyl]methanol;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine?

The InChIKey is FHRUBGAIMDCXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5O4.C11H7NO5.C10H7F3N4O2.C10H9F3N4.C7H6F3NO.C3H3N3O2/c22-21(23,24)15-3-4-25-7-13(15)9-29-10-14(8-26-29)27-20(30)16-6-18(33-28-16)12-1-2-17-19(5-12)32-11-31-17;13-11(14)7-4-9(17-12-7)6-1-2-8-10(3-6)16-5-15-8;11-10(12,13)9-1-2-14-3-7(9)5-16-6-8(4-15-16)17(18)19;11-10(12,13)9-1-2-15-3-7(9)5-17-6-8(14)4-16-17;8-7(9,10)6-1-2-11-3-5(6)4-12;7-6(8)3-1-4-5-2-3/h1-8,10H,9,11H2,(H,27,30);1-4H,5H2,(H,13,14);1-4,6H,5H2;1-4,6H,5,14H2;1-3,12H,4H2;1-2H,(H,4,5).

What are the key properties of 5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid;5-(1,3-benzodioxol-5-yl)-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;4-nitro-1H-pyrazole;3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;[4-(trifluoromethyl)-3-pyridinyl]methanol;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine?

5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid;5-(1,3-benzodioxol-5-yl)-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;4-nitro-1H-pyrazole;3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;[4-(trifluoromethyl)-3-pyridinyl]methanol;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine has a molecular weight of 1495.14 g/mol, XLogP of 11.84, 14 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid;5-(1,3-benzodioxol-5-yl)-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;4-nitro-1H-pyrazole;3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;[4-(trifluoromethyl)-3-pyridinyl]methanol;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine is sourced from PubChem (CID 158035499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).