2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

C12H20F3IN6 — CID 111916036

IUPAC2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccn[nH]1)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C12H19F3N6.HI/c1-16-11(17-6-9-2-4-18-20-9)19-10-3-5-21(7-10)8-12(13,14)15;/h2,4,10H,3,5-8H2,1H3,(H,18,20)(H2,16,17,19);1H
InChIKeyTYNBFWSTYPKXMB-UHFFFAOYSA-N
MW432.23 g/mol
LogP1.33
Rot. Bonds4

About 2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111916036) has the molecular formula C12H20F3IN6 and a molecular weight of 432.23 g/mol. Its IUPAC name is 2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
PubChem CID111916036
Molecular FormulaC12H20F3IN6
Molecular Weight432.23 g/mol
Exact Mass432.07
IUPAC Name2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccn[nH]1)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C12H19F3N6.HI/c1-16-11(17-6-9-2-4-18-20-9)19-10-3-5-21(7-10)8-12(13,14)15;/h2,4,10H,3,5-8H2,1H3,(H,18,20)(H2,16,17,19);1H
InChIKeyTYNBFWSTYPKXMB-UHFFFAOYSA-N
XLogP1.33
TPSA68.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.23
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-methyl-1-(pyridin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 110968547
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111898848
2-methyl-1-(quinolin-8-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111913831
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111198023
1-[(5-bromo-2-fluorophenyl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111916086
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111854535
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111847338
2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111587154
2-methyl-1-[[4-(propan-2-yloxymethyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915820
2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914867
2-methyl-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368140
2-methyl-1-(2-pyridin-3-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915192

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111916036) is 2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is C/N=C(\NCc1ccn[nH]1)NC1CCN(CC(F)(F)F)C1.I.
What is the InChIKey of 2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The InChIKey is TYNBFWSTYPKXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N6.HI/c1-16-11(17-6-9-2-4-18-20-9)19-10-3-5-21(7-10)8-12(13,14)15;/h2,4,10H,3,5-8H2,1H3,(H,18,20)(H2,16,17,19);1H.
What are the key properties of 2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 432.23 g/mol, XLogP of 1.33, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111916036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).