3-(difluoromethyl)-N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-methylpyrazole-5-carboxamide;3-(difluoromethyl)-1-methylpyrazole-5-carboxylic acid;(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;methane;hydrochloride

C35H39ClF6N10O5 — CID 167603643

About 3-(difluoromethyl)-N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-methylpyrazole-5-carboxamide;3-(difluoromethyl)-1-methylpyrazole-5-carboxylic acid;(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;methane;hydrochloride

3-(difluoromethyl)-N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-methylpyrazole-5-carboxamide;3-(difluoromethyl)-1-methylpyrazole-5-carboxylic acid;(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;methane;hydrochloride (PubChem CID 167603643) has the molecular formula C35H39ClF6N10O5 and a molecular weight of 829.20 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-methylpyrazole-5-carboxamide;3-(difluoromethyl)-1-methylpyrazole-5-carboxylic acid;(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;methane;hydrochloride.

Molecular Properties

• Compound Name: 3-(difluoromethyl)-N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-methylpyrazole-5-carboxamide;3-(difluoromethyl)-1-methylpyrazole-5-carboxylic acid;(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;methane;hydrochloride
• PubChem CID: 167603643
• Molecular Formula: C35H39ClF6N10O5
• Molecular Weight: 829.20 g/mol
• Exact Mass: 828.27
• IUPAC Name: 3-(difluoromethyl)-N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-methylpyrazole-5-carboxamide;3-(difluoromethyl)-1-methylpyrazole-5-carboxylic acid;(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;methane;hydrochloride
• SMILES: C.CC[C@H](N)c1nc(-c2cccc(F)c2)no1.CC[C@H](NC(=O)c1cc(C(F)F)nn1C)c1nc(-c2cccc(F)c2)no1.Cl.Cn1nc(C(F)F)cc1C(=O)O
• InChI: InChI=1S/C17H16F3N5O2.C11H12FN3O.C6H6F2N2O2.CH4.ClH/c1-3-11(21-16(26)13-8-12(14(19)20)23-25(13)2)17-22-15(24-27-17)9-5-4-6-10(18)7-9;1-2-9(13)11-14-10(15-16-11)7-4-3-5-8(12)6-7;1-10-4(6(11)12)2-3(9-10)5(7)8;;/h4-8,11,14H,3H2,1-2H3,(H,21,26);3-6,9H,2,13H2,1H3;2,5H,1H3,(H,11,12);1H4;1H/t11-;9-;;;/m00.../s1
• InChIKey: NDIPMPRIQMZMLR-VUKHDNPLSA-N
• XLogP: 7.83
• TPSA: 205.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.20
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-methylpyrazole-5-carboxamide;3-(difluoromethyl)-1-methylpyrazole-5-carboxylic acid;(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;methane;hydrochloride?

The IUPAC name of 3-(difluoromethyl)-N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-methylpyrazole-5-carboxamide;3-(difluoromethyl)-1-methylpyrazole-5-carboxylic acid;(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;methane;hydrochloride (CID 167603643) is 3-(difluoromethyl)-N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-methylpyrazole-5-carboxamide;3-(difluoromethyl)-1-methylpyrazole-5-carboxylic acid;(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;methane;hydrochloride.

What is the SMILES notation for 3-(difluoromethyl)-N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-methylpyrazole-5-carboxamide;3-(difluoromethyl)-1-methylpyrazole-5-carboxylic acid;(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;methane;hydrochloride?

The canonical SMILES for 3-(difluoromethyl)-N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-methylpyrazole-5-carboxamide;3-(difluoromethyl)-1-methylpyrazole-5-carboxylic acid;(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;methane;hydrochloride is C.CC[C@H](N)c1nc(-c2cccc(F)c2)no1.CC[C@H](NC(=O)c1cc(C(F)F)nn1C)c1nc(-c2cccc(F)c2)no1.Cl.Cn1nc(C(F)F)cc1C(=O)O.

What is the InChIKey of 3-(difluoromethyl)-N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-methylpyrazole-5-carboxamide;3-(difluoromethyl)-1-methylpyrazole-5-carboxylic acid;(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;methane;hydrochloride?

The InChIKey is NDIPMPRIQMZMLR-VUKHDNPLSA-N. The full InChI is InChI=1S/C17H16F3N5O2.C11H12FN3O.C6H6F2N2O2.CH4.ClH/c1-3-11(21-16(26)13-8-12(14(19)20)23-25(13)2)17-22-15(24-27-17)9-5-4-6-10(18)7-9;1-2-9(13)11-14-10(15-16-11)7-4-3-5-8(12)6-7;1-10-4(6(11)12)2-3(9-10)5(7)8;;/h4-8,11,14H,3H2,1-2H3,(H,21,26);3-6,9H,2,13H2,1H3;2,5H,1H3,(H,11,12);1H4;1H/t11-;9-;;;/m00.../s1.

What are the key properties of 3-(difluoromethyl)-N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-methylpyrazole-5-carboxamide;3-(difluoromethyl)-1-methylpyrazole-5-carboxylic acid;(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;methane;hydrochloride?

3-(difluoromethyl)-N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-methylpyrazole-5-carboxamide;3-(difluoromethyl)-1-methylpyrazole-5-carboxylic acid;(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;methane;hydrochloride has a molecular weight of 829.20 g/mol, XLogP of 7.83, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(difluoromethyl)-N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-methylpyrazole-5-carboxamide;3-(difluoromethyl)-1-methylpyrazole-5-carboxylic acid;(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;methane;hydrochloride is sourced from PubChem (CID 167603643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).