[(3S,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone

C17H24N6O3 — CID 131688686

IUPAC[(3S,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone
SMILESCn1cnc(C(=O)N2C[C@H](OCCCn3cccn3)[C@H]3OCCC[C@H]32)n1
InChIInChI=1S/C17H24N6O3/c1-21-12-18-16(20-21)17(24)23-11-14(15-13(23)5-2-9-26-15)25-10-4-8-22-7-3-6-19-22/h3,6-7,12-15H,2,4-5,8-11H2,1H3/t13-,14+,15+/m1/s1
InChIKeyHRAYDMQQSZCXCN-ILXRZTDVSA-N
MW360.42 g/mol
LogP0.49
Rot. Bonds6

About [(3S,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone

[(3S,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone (PubChem CID 131688686) has the molecular formula C17H24N6O3 and a molecular weight of 360.42 g/mol. Its IUPAC name is [(3S,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Name[(3S,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone
PubChem CID131688686
Molecular FormulaC17H24N6O3
Molecular Weight360.42 g/mol
Exact Mass360.19
IUPAC Name[(3S,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone
SMILESCn1cnc(C(=O)N2C[C@H](OCCCn3cccn3)[C@H]3OCCC[C@H]32)n1
InChIInChI=1S/C17H24N6O3/c1-21-12-18-16(20-21)17(24)23-11-14(15-13(23)5-2-9-26-15)25-10-4-8-22-7-3-6-19-22/h3,6-7,12-15H,2,4-5,8-11H2,1H3/t13-,14+,15+/m1/s1
InChIKeyHRAYDMQQSZCXCN-ILXRZTDVSA-N
XLogP0.49
TPSA87.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(3S,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone with MolForge

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Related Compounds

[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 125159354
N-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 77080832
N-[(3R,3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 97379090
2-{[2-(Pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidine
CID 118762657
[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 125159352
(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3-pyrazol-1-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 125193007
2-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-(2-propylpyrazol-3-yl)acetamide
CID 128982281
(1-methyl-1,2,4-triazol-3-yl)-[7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone
CID 131680535
N-[rac-(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 131929480
N-[(3S,4S)-4-pyrrolidin-1-yloxolan-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 133128415
2-Oxa-6-azaspiro[4.5]decan-6-yl([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 138009678
N-[(2R,3R)-2-(1-ethylimidazol-2-yl)oxan-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 138012615

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone?
The IUPAC name of [(3S,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone (CID 131688686) is [(3S,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone.
What is the SMILES notation for [(3S,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for [(3S,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone is Cn1cnc(C(=O)N2C[C@H](OCCCn3cccn3)[C@H]3OCCC[C@H]32)n1.
What is the InChIKey of [(3S,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone?
The InChIKey is HRAYDMQQSZCXCN-ILXRZTDVSA-N. The full InChI is InChI=1S/C17H24N6O3/c1-21-12-18-16(20-21)17(24)23-11-14(15-13(23)5-2-9-26-15)25-10-4-8-22-7-3-6-19-22/h3,6-7,12-15H,2,4-5,8-11H2,1H3/t13-,14+,15+/m1/s1.
What are the key properties of [(3S,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone?
[(3S,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone has a molecular weight of 360.42 g/mol, XLogP of 0.49, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 131688686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).