N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide

C19H27N5 — CID 110947538

IUPACN-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCCN/C(=N\CC(C)Cn1cccn1)N1CCc2ccccc2C1
InChIInChI=1S/C19H27N5/c1-3-20-19(21-13-16(2)14-24-11-6-10-22-24)23-12-9-17-7-4-5-8-18(17)15-23/h4-8,10-11,16H,3,9,12-15H2,1-2H3,(H,20,21)
InChIKeyYQRVLDQXRZQRKJ-UHFFFAOYSA-N
MW325.46 g/mol
LogP2.54
Rot. Bonds5

About N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide

N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 110947538) has the molecular formula C19H27N5 and a molecular weight of 325.46 g/mol. Its IUPAC name is N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID110947538
Molecular FormulaC19H27N5
Molecular Weight325.46 g/mol
Exact Mass325.23
IUPAC NameN-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCCN/C(=N\CC(C)Cn1cccn1)N1CCc2ccccc2C1
InChIInChI=1S/C19H27N5/c1-3-20-19(21-13-16(2)14-24-11-6-10-22-24)23-12-9-17-7-4-5-8-18(17)15-23/h4-8,10-11,16H,3,9,12-15H2,1-2H3,(H,20,21)
InChIKeyYQRVLDQXRZQRKJ-UHFFFAOYSA-N
XLogP2.54
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N'-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947645
3-benzyl-N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)pyrrolidine-1-carboximidamide
CID 111725655
N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
CID 129379800
N-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
CID 129379799
N-ethyl-4-(3-methoxyphenyl)-N'-(2-methyl-3-pyrazol-1-ylpropyl)piperazine-1-carboximidamide
CID 111290349
N-ethyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946394
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946687
N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947287
N-ethyl-N'-(2-oxo-2-piperidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946602
N-ethyl-N'-[4-(1,2,4-triazol-4-yl)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111492302
N-ethyl-6,7-dimethoxy-N'-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269994
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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 110947538) is N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide is CCN/C(=N\CC(C)Cn1cccn1)N1CCc2ccccc2C1.
What is the InChIKey of N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is YQRVLDQXRZQRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5/c1-3-20-19(21-13-16(2)14-24-11-6-10-22-24)23-12-9-17-7-4-5-8-18(17)15-23/h4-8,10-11,16H,3,9,12-15H2,1-2H3,(H,20,21).
What are the key properties of N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 325.46 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 110947538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).