3-[9-(1H-pyrazol-4-yl)benzo[h]isoquinolin-6-yl]propan-1-amine

C19H18N4 — CID 86635009

IUPAC3-[9-(1H-pyrazol-4-yl)benzo[h]isoquinolin-6-yl]propan-1-amine
SMILESNCCCc1cc2ccncc2c2cc(-c3cn[nH]c3)ccc12
InChIInChI=1S/C19H18N4/c20-6-1-2-14-8-15-5-7-21-12-19(15)18-9-13(3-4-17(14)18)16-10-22-23-11-16/h3-5,7-12H,1-2,6,20H2,(H,22,23)
InChIKeyZIVLAIQYGNVZCB-UHFFFAOYSA-N
MW302.38 g/mol
LogP3.67
Rot. Bonds4

About 3-[9-(1H-pyrazol-4-yl)benzo[h]isoquinolin-6-yl]propan-1-amine

3-[9-(1H-pyrazol-4-yl)benzo[h]isoquinolin-6-yl]propan-1-amine (PubChem CID 86635009) has the molecular formula C19H18N4 and a molecular weight of 302.38 g/mol. Its IUPAC name is 3-[9-(1H-pyrazol-4-yl)benzo[h]isoquinolin-6-yl]propan-1-amine.

Molecular Properties

Compound Name3-[9-(1H-pyrazol-4-yl)benzo[h]isoquinolin-6-yl]propan-1-amine
PubChem CID86635009
Molecular FormulaC19H18N4
Molecular Weight302.38 g/mol
Exact Mass302.15
IUPAC Name3-[9-(1H-pyrazol-4-yl)benzo[h]isoquinolin-6-yl]propan-1-amine
SMILESNCCCc1cc2ccncc2c2cc(-c3cn[nH]c3)ccc12
InChIInChI=1S/C19H18N4/c20-6-1-2-14-8-15-5-7-21-12-19(15)18-9-13(3-4-17(14)18)16-10-22-23-11-16/h3-5,7-12H,1-2,6,20H2,(H,22,23)
InChIKeyZIVLAIQYGNVZCB-UHFFFAOYSA-N
XLogP3.67
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

6-(3-aminopropyl)-4-bromo-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one
CID 15982488
6-(3-aminopropyl)-4-(4-chlorophenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one
CID 15982749
6-(3-aminopropyl)-9-(1H-pyrazol-4-yl)-4-[4-(trifluoromethyl)phenyl]-2H-benzo[h]isoquinolin-1-one
CID 57455487
4-isoquinolin-8-ylbutan-1-amine
CID 82577641
4-[7-(1H-pyrazol-4-yl)naphthalen-2-yl]-1H-pyrazole
CID 168867710
2-[[2-(4-chlorophenyl)-4-(1H-pyrazol-4-yl)phenyl]methoxy]ethanamine
CID 71149486
3-[4-[3-phenyl-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]propan-1-amine
CID 123309912
2,9-phenanthroline
CID 23271029
5-(3-aminopropyl)-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 71108507
4-(1H-pyrazol-4-yl)-1H-pyrazole
CID 2422340
4-(1H-pyrazol-4-yl)pyridine-2-carboxylic acid
CID 82404796
3-isoquinolin-7-ylpropan-1-amine
CID 82576497

Frequently Asked Questions

What is the IUPAC name of 3-[9-(1H-pyrazol-4-yl)benzo[h]isoquinolin-6-yl]propan-1-amine?
The IUPAC name of 3-[9-(1H-pyrazol-4-yl)benzo[h]isoquinolin-6-yl]propan-1-amine (CID 86635009) is 3-[9-(1H-pyrazol-4-yl)benzo[h]isoquinolin-6-yl]propan-1-amine.
What is the SMILES notation for 3-[9-(1H-pyrazol-4-yl)benzo[h]isoquinolin-6-yl]propan-1-amine?
The canonical SMILES for 3-[9-(1H-pyrazol-4-yl)benzo[h]isoquinolin-6-yl]propan-1-amine is NCCCc1cc2ccncc2c2cc(-c3cn[nH]c3)ccc12.
What is the InChIKey of 3-[9-(1H-pyrazol-4-yl)benzo[h]isoquinolin-6-yl]propan-1-amine?
The InChIKey is ZIVLAIQYGNVZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4/c20-6-1-2-14-8-15-5-7-21-12-19(15)18-9-13(3-4-17(14)18)16-10-22-23-11-16/h3-5,7-12H,1-2,6,20H2,(H,22,23).
What are the key properties of 3-[9-(1H-pyrazol-4-yl)benzo[h]isoquinolin-6-yl]propan-1-amine?
3-[9-(1H-pyrazol-4-yl)benzo[h]isoquinolin-6-yl]propan-1-amine has a molecular weight of 302.38 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(1H-pyrazol-4-yl)benzo[h]isoquinolin-6-yl]propan-1-amine is sourced from PubChem (CID 86635009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).