2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide

C12H16F3IN6S — CID 111687553

IUPAC2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1nc(C(F)(F)F)cs1)NCc1ccn[nH]1.I
InChIInChI=1S/C12H15F3N6S.HI/c1-16-11(18-6-8-2-5-19-21-8)17-4-3-10-20-9(7-22-10)12(13,14)15;/h2,5,7H,3-4,6H2,1H3,(H,19,21)(H2,16,17,18);1H
InChIKeyATTHPRGIMMGRLS-UHFFFAOYSA-N
MW460.27 g/mol
LogP2.41
Rot. Bonds5

About 2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide

2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (PubChem CID 111687553) has the molecular formula C12H16F3IN6S and a molecular weight of 460.27 g/mol. Its IUPAC name is 2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
PubChem CID111687553
Molecular FormulaC12H16F3IN6S
Molecular Weight460.27 g/mol
Exact Mass460.02
IUPAC Name2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1nc(C(F)(F)F)cs1)NCc1ccn[nH]1.I
InChIInChI=1S/C12H15F3N6S.HI/c1-16-11(18-6-8-2-5-19-21-8)17-4-3-10-20-9(7-22-10)12(13,14)15;/h2,5,7H,3-4,6H2,1H3,(H,19,21)(H2,16,17,18);1H
InChIKeyATTHPRGIMMGRLS-UHFFFAOYSA-N
XLogP2.41
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.27
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (CID 111687553) is 2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is C/N=C(/NCCc1nc(C(F)(F)F)cs1)NCc1ccn[nH]1.I.
What is the InChIKey of 2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The InChIKey is ATTHPRGIMMGRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N6S.HI/c1-16-11(18-6-8-2-5-19-21-8)17-4-3-10-20-9(7-22-10)12(13,14)15;/h2,5,7H,3-4,6H2,1H3,(H,19,21)(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide has a molecular weight of 460.27 g/mol, XLogP of 2.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111687553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).