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

C13H16F2IN5 — CID 111903376

IUPAC1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccn[nH]1)NCc1cc(F)ccc1F.I
InChIInChI=1S/C13H15F2N5.HI/c1-16-13(18-8-11-4-5-19-20-11)17-7-9-6-10(14)2-3-12(9)15;/h2-6H,7-8H2,1H3,(H,19,20)(H2,16,17,18);1H
InChIKeyCQEKLQBAKUFUQJ-UHFFFAOYSA-N
MW407.21 g/mol
LogP2.17
Rot. Bonds4

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

1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide (PubChem CID 111903376) has the molecular formula C13H16F2IN5 and a molecular weight of 407.21 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
PubChem CID111903376
Molecular FormulaC13H16F2IN5
Molecular Weight407.21 g/mol
Exact Mass407.04
IUPAC Name1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccn[nH]1)NCc1cc(F)ccc1F.I
InChIInChI=1S/C13H15F2N5.HI/c1-16-13(18-8-11-4-5-19-20-11)17-7-9-6-10(14)2-3-12(9)15;/h2-6H,7-8H2,1H3,(H,19,20)(H2,16,17,18);1H
InChIKeyCQEKLQBAKUFUQJ-UHFFFAOYSA-N
XLogP2.17
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.21
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

1-[(4-fluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111231180
1-[(2,5-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111782897
1-[(3-fluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111877893
N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111901474
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111866400
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111785895
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111902180
1-[(2,5-difluorophenyl)methyl]-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111903242
1-[(2,5-difluorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111902346
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 111548269
1-(2-ethylbutyl)-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111891774
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111787734

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide (CID 111903376) is 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide is C/N=C(\NCc1ccn[nH]1)NCc1cc(F)ccc1F.I.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The InChIKey is CQEKLQBAKUFUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N5.HI/c1-16-13(18-8-11-4-5-19-20-11)17-7-9-6-10(14)2-3-12(9)15;/h2-6H,7-8H2,1H3,(H,19,20)(H2,16,17,18);1H.
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide has a molecular weight of 407.21 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111903376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).