[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone

C18H20N4O3 — CID 91786308

IUPAC[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone
SMILESCOc1ccc2[nH]c(C(=O)N3CCn4nc(CO)cc4C3)c(C)c2c1
InChIInChI=1S/C18H20N4O3/c1-11-15-8-14(25-2)3-4-16(15)19-17(11)18(24)21-5-6-22-13(9-21)7-12(10-23)20-22/h3-4,7-8,19,23H,5-6,9-10H2,1-2H3
InChIKeyZBCHGUXXQTWNQS-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.83
Rot. Bonds3

About [2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone

[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone (PubChem CID 91786308) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is [2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone
PubChem CID91786308
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone
SMILESCOc1ccc2[nH]c(C(=O)N3CCn4nc(CO)cc4C3)c(C)c2c1
InChIInChI=1S/C18H20N4O3/c1-11-15-8-14(25-2)3-4-16(15)19-17(11)18(24)21-5-6-22-13(9-21)7-12(10-23)20-22/h3-4,7-8,19,23H,5-6,9-10H2,1-2H3
InChIKeyZBCHGUXXQTWNQS-UHFFFAOYSA-N
XLogP1.83
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone?
The IUPAC name of [2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone (CID 91786308) is [2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone.
What is the SMILES notation for [2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone?
The canonical SMILES for [2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone is COc1ccc2[nH]c(C(=O)N3CCn4nc(CO)cc4C3)c(C)c2c1.
What is the InChIKey of [2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone?
The InChIKey is ZBCHGUXXQTWNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-11-15-8-14(25-2)3-4-16(15)19-17(11)18(24)21-5-6-22-13(9-21)7-12(10-23)20-22/h3-4,7-8,19,23H,5-6,9-10H2,1-2H3.
What are the key properties of [2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone?
[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone has a molecular weight of 340.38 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone is sourced from PubChem (CID 91786308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).