3-(3,5-dimethylpyrazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]propan-1-one

C17H25N5O2 — CID 134697124

About 3-(3,5-dimethylpyrazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]propan-1-one

3-(3,5-dimethylpyrazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 134697124) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-(3,5-dimethylpyrazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(3,5-dimethylpyrazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]propan-1-one
• PubChem CID: 134697124
• Molecular Formula: C17H25N5O2
• Molecular Weight: 331.42 g/mol
• Exact Mass: 331.20
• IUPAC Name: 3-(3,5-dimethylpyrazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]propan-1-one
• SMILES: Cc1cc(C)n(CCC(=O)N2C[C@@H](Cc3cc(C)[nH]n3)[C@H](O)C2)n1
• InChI: InChI=1S/C17H25N5O2/c1-11-7-15(19-18-11)8-14-9-21(10-16(14)23)17(24)4-5-22-13(3)6-12(2)20-22/h6-7,14,16,23H,4-5,8-10H2,1-3H3,(H,18,19)/t14-,16-/m1/s1
• InChIKey: OCRCGICYXSTEDC-GDBMZVCRSA-N
• XLogP: 0.98
• TPSA: 87.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.42
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]propan-1-one (CID 134697124) is 3-(3,5-dimethylpyrazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]propan-1-one.

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

The canonical SMILES for 3-(3,5-dimethylpyrazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]propan-1-one is Cc1cc(C)n(CCC(=O)N2C[C@@H](Cc3cc(C)[nH]n3)[C@H](O)C2)n1.

What is the InChIKey of 3-(3,5-dimethylpyrazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]propan-1-one?

The InChIKey is OCRCGICYXSTEDC-GDBMZVCRSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-11-7-15(19-18-11)8-14-9-21(10-16(14)23)17(24)4-5-22-13(3)6-12(2)20-22/h6-7,14,16,23H,4-5,8-10H2,1-3H3,(H,18,19)/t14-,16-/m1/s1.

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

3-(3,5-dimethylpyrazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 331.42 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dimethylpyrazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 134697124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).