[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone

C18H21FN4O — CID 95350600

IUPAC[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
SMILESCC(C)c1nnc2n1CCN(C(=O)[C@H]1C[C@@H]1c1ccc(F)cc1)C2
InChIInChI=1S/C18H21FN4O/c1-11(2)17-21-20-16-10-22(7-8-23(16)17)18(24)15-9-14(15)12-3-5-13(19)6-4-12/h3-6,11,14-15H,7-10H2,1-2H3/t14-,15+/m1/s1
InChIKeyPJSZDCQSIQOSJX-CABCVRRESA-N
MW328.39 g/mol
LogP2.69
Rot. Bonds3

About [(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone

[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone (PubChem CID 95350600) has the molecular formula C18H21FN4O and a molecular weight of 328.39 g/mol. Its IUPAC name is [(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone.

Molecular Properties

Compound Name[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
PubChem CID95350600
Molecular FormulaC18H21FN4O
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC Name[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
SMILESCC(C)c1nnc2n1CCN(C(=O)[C@H]1C[C@@H]1c1ccc(F)cc1)C2
InChIInChI=1S/C18H21FN4O/c1-11(2)17-21-20-16-10-22(7-8-23(16)17)18(24)15-9-14(15)12-3-5-13(19)6-4-12/h3-6,11,14-15H,7-10H2,1-2H3/t14-,15+/m1/s1
InChIKeyPJSZDCQSIQOSJX-CABCVRRESA-N
XLogP2.69
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
The IUPAC name of [(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone (CID 95350600) is [(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone.
What is the SMILES notation for [(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
The canonical SMILES for [(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone is CC(C)c1nnc2n1CCN(C(=O)[C@H]1C[C@@H]1c1ccc(F)cc1)C2.
What is the InChIKey of [(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
The InChIKey is PJSZDCQSIQOSJX-CABCVRRESA-N. The full InChI is InChI=1S/C18H21FN4O/c1-11(2)17-21-20-16-10-22(7-8-23(16)17)18(24)15-9-14(15)12-3-5-13(19)6-4-12/h3-6,11,14-15H,7-10H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of [(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone has a molecular weight of 328.39 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone is sourced from PubChem (CID 95350600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).