5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-dimethylpyrazole-4-carboximidamide

C15H25N5 — CID 63751199

IUPAC5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-dimethylpyrazole-4-carboximidamide
SMILES[H]/N=C(\N)c1c(C)nn(C)c1N1CCC2CCCCC2C1
InChIInChI=1S/C15H25N5/c1-10-13(14(16)17)15(19(2)18-10)20-8-7-11-5-3-4-6-12(11)9-20/h11-12H,3-9H2,1-2H3,(H3,16,17)
InChIKeyJGMIVVKBXVRTKO-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.03
Rot. Bonds2

About 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-dimethylpyrazole-4-carboximidamide

5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-dimethylpyrazole-4-carboximidamide (PubChem CID 63751199) has the molecular formula C15H25N5 and a molecular weight of 275.40 g/mol. Its IUPAC name is 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-dimethylpyrazole-4-carboximidamide.

Molecular Properties

Compound Name5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-dimethylpyrazole-4-carboximidamide
PubChem CID63751199
Molecular FormulaC15H25N5
Molecular Weight275.40 g/mol
Exact Mass275.21
IUPAC Name5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-dimethylpyrazole-4-carboximidamide
SMILES[H]/N=C(\N)c1c(C)nn(C)c1N1CCC2CCCCC2C1
InChIInChI=1S/C15H25N5/c1-10-13(14(16)17)15(19(2)18-10)20-8-7-11-5-3-4-6-12(11)9-20/h11-12H,3-9H2,1-2H3,(H3,16,17)
InChIKeyJGMIVVKBXVRTKO-UHFFFAOYSA-N
XLogP2.03
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.03
H-Bond Donors ≤ 52
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

[1,3-Dimethyl-5-[4-(trifluoromethyl)piperidin-1-yl]pyrazol-4-yl]methanamine
CID 65534946
[1,3-Dimethyl-5-[3-(trifluoromethyl)piperidin-1-yl]pyrazol-4-yl]methanamine
CID 65535915
1,3-Dimethyl-5-[4-(trifluoromethyl)piperidin-1-yl]pyrazole-4-carboximidamide
CID 65536455
1-[1,3-dimethyl-5-[3-(trifluoromethyl)piperidin-1-yl]pyrazol-4-yl]-N-methylmethanamine
CID 65536552
1-[1,3-dimethyl-5-[4-(trifluoromethyl)piperidin-1-yl]pyrazol-4-yl]-N-methylmethanamine
CID 65537917
1,3-Dimethyl-5-[3-(trifluoromethyl)piperidin-1-yl]pyrazole-4-carboximidamide
CID 65538196
1-(1,3-Dimethyl-4-propan-2-ylpyrazol-5-yl)piperidine
CID 132234908
1-(2,4,5-Trimethylpyrazol-3-yl)piperidine
CID 154153722
[1,3-Dimethyl-5-(4-methylpiperidin-1-yl)pyrazol-4-yl]methanamine
CID 28964912
4-(aminomethyl)-N-cyclohexyl-N-ethyl-1,3-dimethylpyrazol-5-amine
CID 28965172
(1,3-Dimethyl-5-piperidin-1-ylpyrazol-4-yl)methanamine
CID 28965238
[1,3-Dimethyl-5-(2-methylpiperidin-1-yl)pyrazol-4-yl]methanamine
CID 43122228

Frequently Asked Questions

What is the IUPAC name of 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-dimethylpyrazole-4-carboximidamide?
The IUPAC name of 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-dimethylpyrazole-4-carboximidamide (CID 63751199) is 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-dimethylpyrazole-4-carboximidamide.
What is the SMILES notation for 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-dimethylpyrazole-4-carboximidamide?
The canonical SMILES for 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-dimethylpyrazole-4-carboximidamide is [H]/N=C(\N)c1c(C)nn(C)c1N1CCC2CCCCC2C1.
What is the InChIKey of 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-dimethylpyrazole-4-carboximidamide?
The InChIKey is JGMIVVKBXVRTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5/c1-10-13(14(16)17)15(19(2)18-10)20-8-7-11-5-3-4-6-12(11)9-20/h11-12H,3-9H2,1-2H3,(H3,16,17).
What are the key properties of 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-dimethylpyrazole-4-carboximidamide?
5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-dimethylpyrazole-4-carboximidamide has a molecular weight of 275.40 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-dimethylpyrazole-4-carboximidamide is sourced from PubChem (CID 63751199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).