5-N-[2-(1-methylpyrazol-4-yl)ethyl]isoquinoline-5,8-diamine

C15H17N5 — CID 80680760

IUPAC5-N-[2-(1-methylpyrazol-4-yl)ethyl]isoquinoline-5,8-diamine
SMILESCn1cc(CCNc2ccc(N)c3cnccc23)cn1
InChIInChI=1S/C15H17N5/c1-20-10-11(8-19-20)4-7-18-15-3-2-14(16)13-9-17-6-5-12(13)15/h2-3,5-6,8-10,18H,4,7,16H2,1H3
InChIKeyVCFNYFWKUHRXOZ-UHFFFAOYSA-N
MW267.34 g/mol
LogP2.21
Rot. Bonds4

About 5-N-[2-(1-methylpyrazol-4-yl)ethyl]isoquinoline-5,8-diamine

5-N-[2-(1-methylpyrazol-4-yl)ethyl]isoquinoline-5,8-diamine (PubChem CID 80680760) has the molecular formula C15H17N5 and a molecular weight of 267.34 g/mol. Its IUPAC name is 5-N-[2-(1-methylpyrazol-4-yl)ethyl]isoquinoline-5,8-diamine.

Molecular Properties

Compound Name5-N-[2-(1-methylpyrazol-4-yl)ethyl]isoquinoline-5,8-diamine
PubChem CID80680760
Molecular FormulaC15H17N5
Molecular Weight267.34 g/mol
Exact Mass267.15
IUPAC Name5-N-[2-(1-methylpyrazol-4-yl)ethyl]isoquinoline-5,8-diamine
SMILESCn1cc(CCNc2ccc(N)c3cnccc23)cn1
InChIInChI=1S/C15H17N5/c1-20-10-11(8-19-20)4-7-18-15-3-2-14(16)13-9-17-6-5-12(13)15/h2-3,5-6,8-10,18H,4,7,16H2,1H3
InChIKeyVCFNYFWKUHRXOZ-UHFFFAOYSA-N
XLogP2.21
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-N-[2-(4-methylpiperazin-1-yl)ethyl]isoquinoline-5,8-diamine
CID 60924256
4-methyl-1-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 80681002
3-[2-(1-methylpyrazol-4-yl)ethylamino]pyridine-4-carbonitrile
CID 114287753
5-N-butylisoquinoline-5,8-diamine
CID 43448702
5-N-(3-methylbutyl)isoquinoline-5,8-diamine
CID 43448707
3-N-[2-(1-methylpyrazol-4-yl)ethyl]pyridine-2,3-diamine
CID 104540597
3-[(8-aminoisoquinolin-5-yl)amino]propan-1-ol
CID 43448813
6-N-[2-(1-methylpyrazol-4-yl)ethyl]pyridine-2,3,6-triamine
CID 80680913
3-amino-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzamide
CID 80680600
4-N-[(1-methylpyrazol-4-yl)methyl]pyridine-3,4-diamine
CID 61350597
6-methyl-2-N-[2-(1-methylpyrazol-4-yl)ethyl]pyridine-2,3-diamine
CID 81131882
8-N-methyl-8-N-[(1-methylpyrazol-4-yl)methyl]isoquinoline-5,8-diamine
CID 103137557

Frequently Asked Questions

What is the IUPAC name of 5-N-[2-(1-methylpyrazol-4-yl)ethyl]isoquinoline-5,8-diamine?
The IUPAC name of 5-N-[2-(1-methylpyrazol-4-yl)ethyl]isoquinoline-5,8-diamine (CID 80680760) is 5-N-[2-(1-methylpyrazol-4-yl)ethyl]isoquinoline-5,8-diamine.
What is the SMILES notation for 5-N-[2-(1-methylpyrazol-4-yl)ethyl]isoquinoline-5,8-diamine?
The canonical SMILES for 5-N-[2-(1-methylpyrazol-4-yl)ethyl]isoquinoline-5,8-diamine is Cn1cc(CCNc2ccc(N)c3cnccc23)cn1.
What is the InChIKey of 5-N-[2-(1-methylpyrazol-4-yl)ethyl]isoquinoline-5,8-diamine?
The InChIKey is VCFNYFWKUHRXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5/c1-20-10-11(8-19-20)4-7-18-15-3-2-14(16)13-9-17-6-5-12(13)15/h2-3,5-6,8-10,18H,4,7,16H2,1H3.
What are the key properties of 5-N-[2-(1-methylpyrazol-4-yl)ethyl]isoquinoline-5,8-diamine?
5-N-[2-(1-methylpyrazol-4-yl)ethyl]isoquinoline-5,8-diamine has a molecular weight of 267.34 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[2-(1-methylpyrazol-4-yl)ethyl]isoquinoline-5,8-diamine is sourced from PubChem (CID 80680760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).