1-[2-(1H-pyrazol-4-ylmethylamino)ethyl]-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-6-one

C17H19N5O — CID 45271764

IUPAC1-[2-(1H-pyrazol-4-ylmethylamino)ethyl]-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-6-one
SMILESO=C1NCCc2c1ccc1[nH]cc(CCNCc3cn[nH]c3)c21
InChIInChI=1S/C17H19N5O/c23-17-14-1-2-15-16(13(14)4-6-19-17)12(10-20-15)3-5-18-7-11-8-21-22-9-11/h1-2,8-10,18,20H,3-7H2,(H,19,23)(H,21,22)
InChIKeyGBNXZKUIQKSFDY-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.51
Rot. Bonds5

About 1-[2-(1H-pyrazol-4-ylmethylamino)ethyl]-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-6-one

1-[2-(1H-pyrazol-4-ylmethylamino)ethyl]-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-6-one (PubChem CID 45271764) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-[2-(1H-pyrazol-4-ylmethylamino)ethyl]-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-6-one.

Molecular Properties

Compound Name1-[2-(1H-pyrazol-4-ylmethylamino)ethyl]-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-6-one
PubChem CID45271764
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name1-[2-(1H-pyrazol-4-ylmethylamino)ethyl]-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-6-one
SMILESO=C1NCCc2c1ccc1[nH]cc(CCNCc3cn[nH]c3)c21
InChIInChI=1S/C17H19N5O/c23-17-14-1-2-15-16(13(14)4-6-19-17)12(10-20-15)3-5-18-7-11-8-21-22-9-11/h1-2,8-10,18,20H,3-7H2,(H,19,23)(H,21,22)
InChIKeyGBNXZKUIQKSFDY-UHFFFAOYSA-N
XLogP1.51
TPSA85.60 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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 1-[2-(1H-pyrazol-4-ylmethylamino)ethyl]-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-6-one?
The IUPAC name of 1-[2-(1H-pyrazol-4-ylmethylamino)ethyl]-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-6-one (CID 45271764) is 1-[2-(1H-pyrazol-4-ylmethylamino)ethyl]-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-6-one.
What is the SMILES notation for 1-[2-(1H-pyrazol-4-ylmethylamino)ethyl]-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-6-one?
The canonical SMILES for 1-[2-(1H-pyrazol-4-ylmethylamino)ethyl]-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-6-one is O=C1NCCc2c1ccc1[nH]cc(CCNCc3cn[nH]c3)c21.
What is the InChIKey of 1-[2-(1H-pyrazol-4-ylmethylamino)ethyl]-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-6-one?
The InChIKey is GBNXZKUIQKSFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O/c23-17-14-1-2-15-16(13(14)4-6-19-17)12(10-20-15)3-5-18-7-11-8-21-22-9-11/h1-2,8-10,18,20H,3-7H2,(H,19,23)(H,21,22).
What are the key properties of 1-[2-(1H-pyrazol-4-ylmethylamino)ethyl]-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-6-one?
1-[2-(1H-pyrazol-4-ylmethylamino)ethyl]-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-6-one has a molecular weight of 309.37 g/mol, XLogP of 1.51, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-pyrazol-4-ylmethylamino)ethyl]-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-6-one is sourced from PubChem (CID 45271764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).