1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-pent-4-enylguanidine

C14H22F3N5 — CID 109496346

IUPAC1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\C)NCc1cn(C)nc1C(F)(F)F
InChIInChI=1S/C14H22F3N5/c1-5-6-7-8-21(3)13(18-2)19-9-11-10-22(4)20-12(11)14(15,16)17/h5,10H,1,6-9H2,2-4H3,(H,18,19)
InChIKeyNASDMFAUIHKBER-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.41
Rot. Bonds6

About 1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-pent-4-enylguanidine

1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-pent-4-enylguanidine (PubChem CID 109496346) has the molecular formula C14H22F3N5 and a molecular weight of 317.36 g/mol. Its IUPAC name is 1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-pent-4-enylguanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-pent-4-enylguanidine
PubChem CID109496346
Molecular FormulaC14H22F3N5
Molecular Weight317.36 g/mol
Exact Mass317.18
IUPAC Name1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\C)NCc1cn(C)nc1C(F)(F)F
InChIInChI=1S/C14H22F3N5/c1-5-6-7-8-21(3)13(18-2)19-9-11-10-22(4)20-12(11)14(15,16)17/h5,10H,1,6-9H2,2-4H3,(H,18,19)
InChIKeyNASDMFAUIHKBER-UHFFFAOYSA-N
XLogP2.41
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.41
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-hept-6-enyl-1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine
CID 109483115
3-ethyl-1-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109498355
1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385140
1,2-dimethyl-1-pent-4-enyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 109496813
1,2-dimethyl-1-pent-4-enyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109496134
3-[(2,5-difluorophenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498230
1,2-dimethyl-1-pent-4-enyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 109499171
3-[(4-fluoro-3-methylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498652
3-[[2-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109496673
1-hept-6-enyl-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 109484484
1,2-dimethyl-1-pent-4-enyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 109499066
1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109497024

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-pent-4-enylguanidine?
The IUPAC name of 1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-pent-4-enylguanidine (CID 109496346) is 1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-pent-4-enylguanidine.
What is the SMILES notation for 1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-pent-4-enylguanidine?
The canonical SMILES for 1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N\C)NCc1cn(C)nc1C(F)(F)F.
What is the InChIKey of 1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-pent-4-enylguanidine?
The InChIKey is NASDMFAUIHKBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N5/c1-5-6-7-8-21(3)13(18-2)19-9-11-10-22(4)20-12(11)14(15,16)17/h5,10H,1,6-9H2,2-4H3,(H,18,19).
What are the key properties of 1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-pent-4-enylguanidine?
1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-pent-4-enylguanidine has a molecular weight of 317.36 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-pent-4-enylguanidine is sourced from PubChem (CID 109496346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).