1-hept-6-enyl-1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine

C16H26F3N5 — CID 109483115

IUPAC1-hept-6-enyl-1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine
SMILESC=CCCCCCN(C)/C(=N\C)NCc1cn(C)nc1C(F)(F)F
InChIInChI=1S/C16H26F3N5/c1-5-6-7-8-9-10-23(3)15(20-2)21-11-13-12-24(4)22-14(13)16(17,18)19/h5,12H,1,6-11H2,2-4H3,(H,20,21)
InChIKeyVEKJSTRGTRTDGE-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.19
Rot. Bonds8

About 1-hept-6-enyl-1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine

1-hept-6-enyl-1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine (PubChem CID 109483115) has the molecular formula C16H26F3N5 and a molecular weight of 345.41 g/mol. Its IUPAC name is 1-hept-6-enyl-1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-hept-6-enyl-1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine
PubChem CID109483115
Molecular FormulaC16H26F3N5
Molecular Weight345.41 g/mol
Exact Mass345.21
IUPAC Name1-hept-6-enyl-1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine
SMILESC=CCCCCCN(C)/C(=N\C)NCc1cn(C)nc1C(F)(F)F
InChIInChI=1S/C16H26F3N5/c1-5-6-7-8-9-10-23(3)15(20-2)21-11-13-12-24(4)22-14(13)16(17,18)19/h5,12H,1,6-11H2,2-4H3,(H,20,21)
InChIKeyVEKJSTRGTRTDGE-UHFFFAOYSA-N
XLogP3.19
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-pent-4-enylguanidine
CID 109496346
3-ethyl-1-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109498355
1-hept-6-enyl-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 109484484
1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385140
3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109482930
1-hept-6-enyl-1,2-dimethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 109484555
3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-hept-6-enyl-1,2-dimethylguanidine
CID 109482977
1,2-dimethyl-1-pent-4-enyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 109496813
3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine
CID 109483105
1-hept-6-enyl-3-[(6-methoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine
CID 109483739
1,2-dimethyl-1-pent-4-enyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109496134
1-hept-6-enyl-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109483468

Frequently Asked Questions

What is the IUPAC name of 1-hept-6-enyl-1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine?
The IUPAC name of 1-hept-6-enyl-1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine (CID 109483115) is 1-hept-6-enyl-1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine.
What is the SMILES notation for 1-hept-6-enyl-1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine?
The canonical SMILES for 1-hept-6-enyl-1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine is C=CCCCCCN(C)/C(=N\C)NCc1cn(C)nc1C(F)(F)F.
What is the InChIKey of 1-hept-6-enyl-1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine?
The InChIKey is VEKJSTRGTRTDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3N5/c1-5-6-7-8-9-10-23(3)15(20-2)21-11-13-12-24(4)22-14(13)16(17,18)19/h5,12H,1,6-11H2,2-4H3,(H,20,21).
What are the key properties of 1-hept-6-enyl-1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine?
1-hept-6-enyl-1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine has a molecular weight of 345.41 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hept-6-enyl-1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine is sourced from PubChem (CID 109483115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).