N-ethyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide

C19H27N5 — CID 110947618

IUPACN-ethyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCCN/C(=N\CCCc1cn[nH]c1C)N1CCc2ccccc2C1
InChIInChI=1S/C19H27N5/c1-3-20-19(21-11-6-9-17-13-22-23-15(17)2)24-12-10-16-7-4-5-8-18(16)14-24/h4-5,7-8,13H,3,6,9-12,14H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyVNBOAUMVGPVGQR-UHFFFAOYSA-N
MW325.46 g/mol
LogP2.67
Rot. Bonds5

About N-ethyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide

N-ethyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 110947618) has the molecular formula C19H27N5 and a molecular weight of 325.46 g/mol. Its IUPAC name is N-ethyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID110947618
Molecular FormulaC19H27N5
Molecular Weight325.46 g/mol
Exact Mass325.23
IUPAC NameN-ethyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCCN/C(=N\CCCc1cn[nH]c1C)N1CCc2ccccc2C1
InChIInChI=1S/C19H27N5/c1-3-20-19(21-11-6-9-17-13-22-23-15(17)2)24-12-10-16-7-4-5-8-18(16)14-24/h4-5,7-8,13H,3,6,9-12,14H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyVNBOAUMVGPVGQR-UHFFFAOYSA-N
XLogP2.67
TPSA56.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-4-(2-hydroxyphenyl)-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]piperazine-1-carboximidamide
CID 111185994
N-ethyl-4-methyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]piperidine-1-carboximidamide
CID 111210091
N-ethyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111724171
N-ethyl-N'-[4-(1,2,4-triazol-4-yl)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111492302
N-ethyl-N'-[3-(ethylsulfonylamino)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946983
N-ethyl-2-(2-methylphenyl)-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]morpholine-4-carboximidamide;hydroiodide
CID 109480992
N,2-diethyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiomorpholine-4-carboximidamide
CID 109486322
N-ethyl-4-(4-methoxyphenyl)-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111242230
N-ethyl-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946433
N-ethyl-N'-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946829
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946687
N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946548

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N-ethyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 110947618) is N-ethyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N-ethyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is CCN/C(=N\CCCc1cn[nH]c1C)N1CCc2ccccc2C1.
What is the InChIKey of N-ethyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is VNBOAUMVGPVGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5/c1-3-20-19(21-11-6-9-17-13-22-23-15(17)2)24-12-10-16-7-4-5-8-18(16)14-24/h4-5,7-8,13H,3,6,9-12,14H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of N-ethyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
N-ethyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 325.46 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 110947618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).