[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(3-phenyltriazol-4-yl)methanone

C18H20N6O2 — CID 155499899

About [(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(3-phenyltriazol-4-yl)methanone

[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(3-phenyltriazol-4-yl)methanone (PubChem CID 155499899) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is [(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(3-phenyltriazol-4-yl)methanone.

Molecular Properties

• Compound Name: [(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(3-phenyltriazol-4-yl)methanone
• PubChem CID: 155499899
• Molecular Formula: C18H20N6O2
• Molecular Weight: 352.40 g/mol
• Exact Mass: 352.16
• IUPAC Name: [(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(3-phenyltriazol-4-yl)methanone
• SMILES: Cc1cc(C[C@@H]2CN(C(=O)c3cnnn3-c3ccccc3)C[C@@H]2O)n[nH]1
• InChI: InChI=1S/C18H20N6O2/c1-12-7-14(21-20-12)8-13-10-23(11-17(13)25)18(26)16-9-19-22-24(16)15-5-3-2-4-6-15/h2-7,9,13,17,25H,8,10-11H2,1H3,(H,20,21)/t13-,17+/m1/s1
• InChIKey: QZGSJPUDNSQXFE-DYVFJYSZSA-N
• XLogP: 0.97
• TPSA: 99.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.40
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(3-phenyltriazol-4-yl)methanone?

The IUPAC name of [(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(3-phenyltriazol-4-yl)methanone (CID 155499899) is [(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(3-phenyltriazol-4-yl)methanone.

What is the SMILES notation for [(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(3-phenyltriazol-4-yl)methanone?

The canonical SMILES for [(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(3-phenyltriazol-4-yl)methanone is Cc1cc(C[C@@H]2CN(C(=O)c3cnnn3-c3ccccc3)C[C@@H]2O)n[nH]1.

What is the InChIKey of [(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(3-phenyltriazol-4-yl)methanone?

The InChIKey is QZGSJPUDNSQXFE-DYVFJYSZSA-N. The full InChI is InChI=1S/C18H20N6O2/c1-12-7-14(21-20-12)8-13-10-23(11-17(13)25)18(26)16-9-19-22-24(16)15-5-3-2-4-6-15/h2-7,9,13,17,25H,8,10-11H2,1H3,(H,20,21)/t13-,17+/m1/s1.

What are the key properties of [(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(3-phenyltriazol-4-yl)methanone?

[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(3-phenyltriazol-4-yl)methanone has a molecular weight of 352.40 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(3-phenyltriazol-4-yl)methanone is sourced from PubChem (CID 155499899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).