[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(3-methylpyridazin-4-yl)methanone

C16H20N6O2 — CID 128985153

IUPAC[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(3-methylpyridazin-4-yl)methanone
SMILESCO[C@@H]1C[C@@H](c2nc(C3CC3)n[nH]2)N(C(=O)c2ccnnc2C)C1
InChIInChI=1S/C16H20N6O2/c1-9-12(5-6-17-19-9)16(23)22-8-11(24-2)7-13(22)15-18-14(20-21-15)10-3-4-10/h5-6,10-11,13H,3-4,7-8H2,1-2H3,(H,18,20,21)/t11-,13+/m1/s1
InChIKeyXYZXCPKNZFVDSR-YPMHNXCESA-N
MW328.38 g/mol
LogP1.38
Rot. Bonds4

About [(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(3-methylpyridazin-4-yl)methanone

[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(3-methylpyridazin-4-yl)methanone (PubChem CID 128985153) has the molecular formula C16H20N6O2 and a molecular weight of 328.38 g/mol. Its IUPAC name is [(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(3-methylpyridazin-4-yl)methanone.

Molecular Properties

Compound Name[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(3-methylpyridazin-4-yl)methanone
PubChem CID128985153
Molecular FormulaC16H20N6O2
Molecular Weight328.38 g/mol
Exact Mass328.16
IUPAC Name[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(3-methylpyridazin-4-yl)methanone
SMILESCO[C@@H]1C[C@@H](c2nc(C3CC3)n[nH]2)N(C(=O)c2ccnnc2C)C1
InChIInChI=1S/C16H20N6O2/c1-9-12(5-6-17-19-9)16(23)22-8-11(24-2)7-13(22)15-18-14(20-21-15)10-3-4-10/h5-6,10-11,13H,3-4,7-8H2,1-2H3,(H,18,20,21)/t11-,13+/m1/s1
InChIKeyXYZXCPKNZFVDSR-YPMHNXCESA-N
XLogP1.38
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(3-methylpyridazin-4-yl)methanone?
The IUPAC name of [(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(3-methylpyridazin-4-yl)methanone (CID 128985153) is [(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(3-methylpyridazin-4-yl)methanone.
What is the SMILES notation for [(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(3-methylpyridazin-4-yl)methanone?
The canonical SMILES for [(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(3-methylpyridazin-4-yl)methanone is CO[C@@H]1C[C@@H](c2nc(C3CC3)n[nH]2)N(C(=O)c2ccnnc2C)C1.
What is the InChIKey of [(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(3-methylpyridazin-4-yl)methanone?
The InChIKey is XYZXCPKNZFVDSR-YPMHNXCESA-N. The full InChI is InChI=1S/C16H20N6O2/c1-9-12(5-6-17-19-9)16(23)22-8-11(24-2)7-13(22)15-18-14(20-21-15)10-3-4-10/h5-6,10-11,13H,3-4,7-8H2,1-2H3,(H,18,20,21)/t11-,13+/m1/s1.
What are the key properties of [(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(3-methylpyridazin-4-yl)methanone?
[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(3-methylpyridazin-4-yl)methanone has a molecular weight of 328.38 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(3-methylpyridazin-4-yl)methanone is sourced from PubChem (CID 128985153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).