2-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine

C16H16F3N7S — CID 111616750

IUPAC2-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESC/N=C(/NCc1ccnc(-n2cccn2)c1)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C16H16F3N7S/c1-20-15(23-9-14-25-12(10-27-14)16(17,18)19)22-8-11-3-5-21-13(7-11)26-6-2-4-24-26/h2-7,10H,8-9H2,1H3,(H2,20,22,23)
InChIKeyGRDLMPGWDUEKOA-UHFFFAOYSA-N
MW395.41 g/mol
LogP2.61
Rot. Bonds5

About 2-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine

2-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (PubChem CID 111616750) has the molecular formula C16H16F3N7S and a molecular weight of 395.41 g/mol. Its IUPAC name is 2-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
PubChem CID111616750
Molecular FormulaC16H16F3N7S
Molecular Weight395.41 g/mol
Exact Mass395.11
IUPAC Name2-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESC/N=C(/NCc1ccnc(-n2cccn2)c1)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C16H16F3N7S/c1-20-15(23-9-14-25-12(10-27-14)16(17,18)19)22-8-11-3-5-21-13(7-11)26-6-2-4-24-26/h2-7,10H,8-9H2,1H3,(H2,20,22,23)
InChIKeyGRDLMPGWDUEKOA-UHFFFAOYSA-N
XLogP2.61
TPSA80.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-methyl-1-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617489
2-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689530
2-methyl-1-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111687522
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617344
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111182113
1-(isoquinolin-1-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616699
2-methyl-1-(2-pyrazol-1-ylethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617127
2-methyl-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615512
N-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111615199
1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617232
2-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848430
2-methyl-1-(3-methylbutan-2-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111000331

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (CID 111616750) is 2-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is C/N=C(/NCc1ccnc(-n2cccn2)c1)NCc1nc(C(F)(F)F)cs1.
What is the InChIKey of 2-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The InChIKey is GRDLMPGWDUEKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N7S/c1-20-15(23-9-14-25-12(10-27-14)16(17,18)19)22-8-11-3-5-21-13(7-11)26-6-2-4-24-26/h2-7,10H,8-9H2,1H3,(H2,20,22,23).
What are the key properties of 2-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
2-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine has a molecular weight of 395.41 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is sourced from PubChem (CID 111616750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).