(2S)-2-[[3-[4-[[4-(1-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride

C21H25ClN10O — CID 162658105

About (2S)-2-[[3-[4-[[4-(1-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride

(2S)-2-[[3-[4-[[4-(1-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride (PubChem CID 162658105) has the molecular formula C21H25ClN10O and a molecular weight of 468.95 g/mol. Its IUPAC name is (2S)-2-[[3-[4-[[4-(1-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-[[3-[4-[[4-(1-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride
• PubChem CID: 162658105
• Molecular Formula: C21H25ClN10O
• Molecular Weight: 468.95 g/mol
• Exact Mass: 468.19
• IUPAC Name: (2S)-2-[[3-[4-[[4-(1-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride
• SMILES: Cl.[H]/N=C(\N)N1CCC[C@H]1Cc1nc(-c2ccc(Cn3cc(-c4cnn(C)c4)nn3)cc2)no1
• InChI: InChI=1S/C21H24N10O.ClH/c1-29-12-16(10-24-29)18-13-30(28-26-18)11-14-4-6-15(7-5-14)20-25-19(32-27-20)9-17-3-2-8-31(17)21(22)23;/h4-7,10,12-13,17H,2-3,8-9,11H2,1H3,(H3,22,23);1H/t17-;/m0./s1
• InChIKey: UZFFPFSVXJRLCE-LMOVPXPDSA-N
• XLogP: 2.10
• TPSA: 140.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.95
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[4-[[4-(1-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride?

The IUPAC name of (2S)-2-[[3-[4-[[4-(1-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride (CID 162658105) is (2S)-2-[[3-[4-[[4-(1-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride.

What is the SMILES notation for (2S)-2-[[3-[4-[[4-(1-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride?

The canonical SMILES for (2S)-2-[[3-[4-[[4-(1-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride is Cl.[H]/N=C(\N)N1CCC[C@H]1Cc1nc(-c2ccc(Cn3cc(-c4cnn(C)c4)nn3)cc2)no1.

What is the InChIKey of (2S)-2-[[3-[4-[[4-(1-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride?

The InChIKey is UZFFPFSVXJRLCE-LMOVPXPDSA-N. The full InChI is InChI=1S/C21H24N10O.ClH/c1-29-12-16(10-24-29)18-13-30(28-26-18)11-14-4-6-15(7-5-14)20-25-19(32-27-20)9-17-3-2-8-31(17)21(22)23;/h4-7,10,12-13,17H,2-3,8-9,11H2,1H3,(H3,22,23);1H/t17-;/m0./s1.

What are the key properties of (2S)-2-[[3-[4-[[4-(1-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride?

(2S)-2-[[3-[4-[[4-(1-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride has a molecular weight of 468.95 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3-[4-[[4-(1-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride is sourced from PubChem (CID 162658105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).