2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine

C18H22N6O — CID 52910245

IUPAC2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine
SMILESCOc1cccc(-c2[nH]ncc2CNCCc2nnc3n2CCC3)c1
InChIInChI=1S/C18H22N6O/c1-25-15-5-2-4-13(10-15)18-14(12-20-23-18)11-19-8-7-17-22-21-16-6-3-9-24(16)17/h2,4-5,10,12,19H,3,6-9,11H2,1H3,(H,20,23)
InChIKeyWFXAOGNTLDYZBD-UHFFFAOYSA-N
MW338.41 g/mol
LogP1.96
Rot. Bonds7

About 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine

2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine (PubChem CID 52910245) has the molecular formula C18H22N6O and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine
PubChem CID52910245
Molecular FormulaC18H22N6O
Molecular Weight338.41 g/mol
Exact Mass338.19
IUPAC Name2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine
SMILESCOc1cccc(-c2[nH]ncc2CNCCc2nnc3n2CCC3)c1
InChIInChI=1S/C18H22N6O/c1-25-15-5-2-4-13(10-15)18-14(12-20-23-18)11-19-8-7-17-22-21-16-6-3-9-24(16)17/h2,4-5,10,12,19H,3,6-9,11H2,1H3,(H,20,23)
InChIKeyWFXAOGNTLDYZBD-UHFFFAOYSA-N
XLogP1.96
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine?
The IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine (CID 52910245) is 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine.
What is the SMILES notation for 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine?
The canonical SMILES for 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine is COc1cccc(-c2[nH]ncc2CNCCc2nnc3n2CCC3)c1.
What is the InChIKey of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine?
The InChIKey is WFXAOGNTLDYZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O/c1-25-15-5-2-4-13(10-15)18-14(12-20-23-18)11-19-8-7-17-22-21-16-6-3-9-24(16)17/h2,4-5,10,12,19H,3,6-9,11H2,1H3,(H,20,23).
What are the key properties of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine?
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine has a molecular weight of 338.41 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 52910245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).