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

C21H24N6 — CID 110946394

IUPACN-ethyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCCN/C(=N\Cc1ccnc(-n2cccn2)c1)N1CCc2ccccc2C1
InChIInChI=1S/C21H24N6/c1-2-22-21(26-13-9-18-6-3-4-7-19(18)16-26)24-15-17-8-11-23-20(14-17)27-12-5-10-25-27/h3-8,10-12,14H,2,9,13,15-16H2,1H3,(H,22,24)
InChIKeyJHULXVHXEMPWRN-UHFFFAOYSA-N
MW360.47 g/mol
LogP2.79
Rot. Bonds4

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

N-ethyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 110946394) has the molecular formula C21H24N6 and a molecular weight of 360.47 g/mol. Its IUPAC name is N-ethyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID110946394
Molecular FormulaC21H24N6
Molecular Weight360.47 g/mol
Exact Mass360.21
IUPAC NameN-ethyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCCN/C(=N\Cc1ccnc(-n2cccn2)c1)N1CCc2ccccc2C1
InChIInChI=1S/C21H24N6/c1-2-22-21(26-13-9-18-6-3-4-7-19(18)16-26)24-15-17-8-11-23-20(14-17)27-12-5-10-25-27/h3-8,10-12,14H,2,9,13,15-16H2,1H3,(H,22,24)
InChIKeyJHULXVHXEMPWRN-UHFFFAOYSA-N
XLogP2.79
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-4-phenyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110960658
N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947611
N-ethyl-3-phenyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111723394
1,3-diethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 110915022
N-ethyl-4-(4-methoxyphenyl)-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111242647
N-ethyl-6,7-dimethoxy-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269201
N-ethyl-N'-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947645
4-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111188958
N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947054
1-ethyl-3-propan-2-yl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111123863
N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947538
N-ethyl-N'-[[4-(methylsulfonylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947542

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N-ethyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 110946394) is N-ethyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N-ethyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is CCN/C(=N\Cc1ccnc(-n2cccn2)c1)N1CCc2ccccc2C1.
What is the InChIKey of N-ethyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is JHULXVHXEMPWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6/c1-2-22-21(26-13-9-18-6-3-4-7-19(18)16-26)24-15-17-8-11-23-20(14-17)27-12-5-10-25-27/h3-8,10-12,14H,2,9,13,15-16H2,1H3,(H,22,24).
What are the key properties of N-ethyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
N-ethyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 360.47 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 110946394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).