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

C17H17F3N6S — CID 111615262

IUPAC2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESC/N=C(/NCc1ccn(-c2ccccc2)n1)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C17H17F3N6S/c1-21-16(23-10-15-24-14(11-27-15)17(18,19)20)22-9-12-7-8-26(25-12)13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H2,21,22,23)
InChIKeyKDLIDHQBWSXABW-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.21
Rot. Bonds5

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

2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (PubChem CID 111615262) has the molecular formula C17H17F3N6S and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
PubChem CID111615262
Molecular FormulaC17H17F3N6S
Molecular Weight394.43 g/mol
Exact Mass394.12
IUPAC Name2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESC/N=C(/NCc1ccn(-c2ccccc2)n1)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C17H17F3N6S/c1-21-16(23-10-15-24-14(11-27-15)17(18,19)20)22-9-12-7-8-26(25-12)13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H2,21,22,23)
InChIKeyKDLIDHQBWSXABW-UHFFFAOYSA-N
XLogP3.21
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617880
2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616774
2-methyl-1-[2-(1-phenylpyrazol-4-yl)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615460
2-methyl-1-(2-phenylethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616614
2-methyl-1-[2-(N-methylanilino)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617388
2-methyl-1-[2-(4-phenylpiperazin-1-yl)propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615141
2-methyl-1-(3-phenoxypropyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615968
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615440
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 109408117
1-(isoquinolin-1-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616699
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615613
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616962

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (CID 111615262) is 2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is C/N=C(/NCc1ccn(-c2ccccc2)n1)NCc1nc(C(F)(F)F)cs1.
What is the InChIKey of 2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The InChIKey is KDLIDHQBWSXABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6S/c1-21-16(23-10-15-24-14(11-27-15)17(18,19)20)22-9-12-7-8-26(25-12)13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine has a molecular weight of 394.43 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is sourced from PubChem (CID 111615262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).