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

C13H18F3IN6S — CID 111687735

IUPAC1-ethyl-2-(1H-pyrazol-5-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccn[nH]1)NCCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C13H17F3N6S.HI/c1-2-17-12(19-7-9-3-6-20-22-9)18-5-4-11-21-10(8-23-11)13(14,15)16;/h3,6,8H,2,4-5,7H2,1H3,(H,20,22)(H2,17,18,19);1H
InChIKeyNZKBWBAYMQWPIP-UHFFFAOYSA-N
MW474.29 g/mol
LogP2.80
Rot. Bonds6

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

1-ethyl-2-(1H-pyrazol-5-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (PubChem CID 111687735) has the molecular formula C13H18F3IN6S and a molecular weight of 474.29 g/mol. Its IUPAC name is 1-ethyl-2-(1H-pyrazol-5-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(1H-pyrazol-5-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
PubChem CID111687735
Molecular FormulaC13H18F3IN6S
Molecular Weight474.29 g/mol
Exact Mass474.03
IUPAC Name1-ethyl-2-(1H-pyrazol-5-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccn[nH]1)NCCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C13H17F3N6S.HI/c1-2-17-12(19-7-9-3-6-20-22-9)18-5-4-11-21-10(8-23-11)13(14,15)16;/h3,6,8H,2,4-5,7H2,1H3,(H,20,22)(H2,17,18,19);1H
InChIKeyNZKBWBAYMQWPIP-UHFFFAOYSA-N
XLogP2.80
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.29
LogP ≤ 52.80
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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Related Compounds

N-(1H-pyrazol-5-ylmethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propan-1-amine
CID 72114638
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(1H-pyrazol-5-ylmethyl)urea
CID 51084054
ethane;5-methyl-1H-pyrazole;5-methyl-4-(trifluoromethyl)-1,3-thiazole
CID 142389546
2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)-1,3-thiazole
CID 177750629
N-(5-methyl-1H-pyrazol-4-yl)-4-(trifluoromethyl)-1,3-thiazol-2-amine
CID 84591221
(1S)-N-(1H-pyrazol-5-ylmethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propan-1-amine
CID 95904257
(1R)-N-(1H-pyrazol-5-ylmethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propan-1-amine
CID 95904258
1,2-Dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine;hydroiodide
CID 109420715
1,2-Dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine
CID 109420716
3-Ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine;hydroiodide
CID 109423603
3-Ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine
CID 109423604
2-Methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 109844667

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(1H-pyrazol-5-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(1H-pyrazol-5-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (CID 111687735) is 1-ethyl-2-(1H-pyrazol-5-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(1H-pyrazol-5-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(1H-pyrazol-5-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccn[nH]1)NCCc1nc(C(F)(F)F)cs1.I.
What is the InChIKey of 1-ethyl-2-(1H-pyrazol-5-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The InChIKey is NZKBWBAYMQWPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N6S.HI/c1-2-17-12(19-7-9-3-6-20-22-9)18-5-4-11-21-10(8-23-11)13(14,15)16;/h3,6,8H,2,4-5,7H2,1H3,(H,20,22)(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-(1H-pyrazol-5-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
1-ethyl-2-(1H-pyrazol-5-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide has a molecular weight of 474.29 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(1H-pyrazol-5-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111687735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).