sodium;cyclopropylboronic acid;1-cyclopropyl-N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-cyclopropyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;ethyl 1-cyclopropyl-3-(trifluoromethyl)pyrazole-5-carboxylate;ethyl 5-(trifluoromethyl)-2H-pyrrole-3-carboxylate;(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;methane;hydroxide;hydrochloride

C60H68BClF14N13NaO12 — CID 167554692

About sodium;cyclopropylboronic acid;1-cyclopropyl-N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-cyclopropyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;ethyl 1-cyclopropyl-3-(trifluoromethyl)pyrazole-5-carboxylate;ethyl 5-(trifluoromethyl)-2H-pyrrole-3-carboxylate;(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;methane;hydroxide;hydrochloride

sodium;cyclopropylboronic acid;1-cyclopropyl-N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-cyclopropyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;ethyl 1-cyclopropyl-3-(trifluoromethyl)pyrazole-5-carboxylate;ethyl 5-(trifluoromethyl)-2H-pyrrole-3-carboxylate;(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;methane;hydroxide;hydrochloride (PubChem CID 167554692) has the molecular formula C60H68BClF14N13NaO12 and a molecular weight of 1498.51 g/mol. Its IUPAC name is sodium;cyclopropylboronic acid;1-cyclopropyl-N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-cyclopropyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;ethyl 1-cyclopropyl-3-(trifluoromethyl)pyrazole-5-carboxylate;ethyl 5-(trifluoromethyl)-2H-pyrrole-3-carboxylate;(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;methane;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: sodium;cyclopropylboronic acid;1-cyclopropyl-N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-cyclopropyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;ethyl 1-cyclopropyl-3-(trifluoromethyl)pyrazole-5-carboxylate;ethyl 5-(trifluoromethyl)-2H-pyrrole-3-carboxylate;(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;methane;hydroxide;hydrochloride
• PubChem CID: 167554692
• Molecular Formula: C60H68BClF14N13NaO12
• Molecular Weight: 1498.51 g/mol
• Exact Mass: 1497.46
• IUPAC Name: sodium;cyclopropylboronic acid;1-cyclopropyl-N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-cyclopropyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;ethyl 1-cyclopropyl-3-(trifluoromethyl)pyrazole-5-carboxylate;ethyl 5-(trifluoromethyl)-2H-pyrrole-3-carboxylate;(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;methane;hydroxide;hydrochloride
• SMILES: C.CCOC(=O)C1=CC(C(F)(F)F)=NC1.CCOC(=O)c1cc(C(F)(F)F)nn1C1CC1.CC[C@H](N)c1nc(-c2cccc(F)c2)no1.CC[C@H](NC(=O)c1cc(C(F)(F)F)nn1C1CC1)c1nc(-c2cccc(F)c2)no1.Cl.O=C(O)c1cc(C(F)(F)F)nn1C1CC1.OB(O)C1CC1.[Na+].[OH-]
• InChI: InChI=1S/C19H17F4N5O2.C11H12FN3O.C10H11F3N2O2.C8H7F3N2O2.C8H8F3NO2.C3H7BO2.CH4.ClH.Na.H2O/c1-2-13(18-25-16(27-30-18)10-4-3-5-11(20)8-10)24-17(29)14-9-15(19(21,22)23)26-28(14)12-6-7-12;1-2-9(13)11-14-10(15-16-11)7-4-3-5-8(12)6-7;1-2-17-9(16)7-5-8(10(11,12)13)14-15(7)6-3-4-6;9-8(10,11)6-3-5(7(14)15)13(12-6)4-1-2-4;1-2-14-7(13)5-3-6(12-4-5)8(9,10)11;5-4(6)3-1-2-3;;;;/h3-5,8-9,12-13H,2,6-7H2,1H3,(H,24,29);3-6,9H,2,13H2,1H3;5-6H,2-4H2,1H3;3-4H,1-2H2,(H,14,15);3H,2,4H2,1H3;3,5-6H,1-2H2;1H4;1H;;1H2/q;;;;;;;;+1;/p-1/t13-;9-;;;;;;;;/m00......../s1
• InChIKey: MHUZTONLVGTVFH-LDVZOIRVSA-M
• XLogP: 9.94
• TPSA: 359.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1498.51
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;cyclopropylboronic acid;1-cyclopropyl-N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-cyclopropyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;ethyl 1-cyclopropyl-3-(trifluoromethyl)pyrazole-5-carboxylate;ethyl 5-(trifluoromethyl)-2H-pyrrole-3-carboxylate;(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;methane;hydroxide;hydrochloride?

The IUPAC name of sodium;cyclopropylboronic acid;1-cyclopropyl-N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-cyclopropyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;ethyl 1-cyclopropyl-3-(trifluoromethyl)pyrazole-5-carboxylate;ethyl 5-(trifluoromethyl)-2H-pyrrole-3-carboxylate;(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;methane;hydroxide;hydrochloride (CID 167554692) is sodium;cyclopropylboronic acid;1-cyclopropyl-N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-cyclopropyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;ethyl 1-cyclopropyl-3-(trifluoromethyl)pyrazole-5-carboxylate;ethyl 5-(trifluoromethyl)-2H-pyrrole-3-carboxylate;(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;methane;hydroxide;hydrochloride.

What is the SMILES notation for sodium;cyclopropylboronic acid;1-cyclopropyl-N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-cyclopropyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;ethyl 1-cyclopropyl-3-(trifluoromethyl)pyrazole-5-carboxylate;ethyl 5-(trifluoromethyl)-2H-pyrrole-3-carboxylate;(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;methane;hydroxide;hydrochloride?

The canonical SMILES for sodium;cyclopropylboronic acid;1-cyclopropyl-N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-cyclopropyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;ethyl 1-cyclopropyl-3-(trifluoromethyl)pyrazole-5-carboxylate;ethyl 5-(trifluoromethyl)-2H-pyrrole-3-carboxylate;(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;methane;hydroxide;hydrochloride is C.CCOC(=O)C1=CC(C(F)(F)F)=NC1.CCOC(=O)c1cc(C(F)(F)F)nn1C1CC1.CC[C@H](N)c1nc(-c2cccc(F)c2)no1.CC[C@H](NC(=O)c1cc(C(F)(F)F)nn1C1CC1)c1nc(-c2cccc(F)c2)no1.Cl.O=C(O)c1cc(C(F)(F)F)nn1C1CC1.OB(O)C1CC1.[Na+].[OH-].

What is the InChIKey of sodium;cyclopropylboronic acid;1-cyclopropyl-N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-cyclopropyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;ethyl 1-cyclopropyl-3-(trifluoromethyl)pyrazole-5-carboxylate;ethyl 5-(trifluoromethyl)-2H-pyrrole-3-carboxylate;(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;methane;hydroxide;hydrochloride?

The InChIKey is MHUZTONLVGTVFH-LDVZOIRVSA-M. The full InChI is InChI=1S/C19H17F4N5O2.C11H12FN3O.C10H11F3N2O2.C8H7F3N2O2.C8H8F3NO2.C3H7BO2.CH4.ClH.Na.H2O/c1-2-13(18-25-16(27-30-18)10-4-3-5-11(20)8-10)24-17(29)14-9-15(19(21,22)23)26-28(14)12-6-7-12;1-2-9(13)11-14-10(15-16-11)7-4-3-5-8(12)6-7;1-2-17-9(16)7-5-8(10(11,12)13)14-15(7)6-3-4-6;9-8(10,11)6-3-5(7(14)15)13(12-6)4-1-2-4;1-2-14-7(13)5-3-6(12-4-5)8(9,10)11;5-4(6)3-1-2-3;;;;/h3-5,8-9,12-13H,2,6-7H2,1H3,(H,24,29);3-6,9H,2,13H2,1H3;5-6H,2-4H2,1H3;3-4H,1-2H2,(H,14,15);3H,2,4H2,1H3;3,5-6H,1-2H2;1H4;1H;;1H2/q;;;;;;;;+1;/p-1/t13-;9-;;;;;;;;/m00......../s1.

What are the key properties of sodium;cyclopropylboronic acid;1-cyclopropyl-N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-cyclopropyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;ethyl 1-cyclopropyl-3-(trifluoromethyl)pyrazole-5-carboxylate;ethyl 5-(trifluoromethyl)-2H-pyrrole-3-carboxylate;(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;methane;hydroxide;hydrochloride?

sodium;cyclopropylboronic acid;1-cyclopropyl-N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-cyclopropyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;ethyl 1-cyclopropyl-3-(trifluoromethyl)pyrazole-5-carboxylate;ethyl 5-(trifluoromethyl)-2H-pyrrole-3-carboxylate;(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;methane;hydroxide;hydrochloride has a molecular weight of 1498.51 g/mol, XLogP of 9.94, 17 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;cyclopropylboronic acid;1-cyclopropyl-N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-cyclopropyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;ethyl 1-cyclopropyl-3-(trifluoromethyl)pyrazole-5-carboxylate;ethyl 5-(trifluoromethyl)-2H-pyrrole-3-carboxylate;(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;methane;hydroxide;hydrochloride is sourced from PubChem (CID 167554692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).