1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine

C14H17F2N5 — CID 111901423

IUPAC1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
SMILESC/N=C(\NCCn1cccn1)NCc1cc(F)ccc1F
InChIInChI=1S/C14H17F2N5/c1-17-14(18-6-8-21-7-2-5-20-21)19-10-11-9-12(15)3-4-13(11)16/h2-5,7,9H,6,8,10H2,1H3,(H2,17,18,19)
InChIKeyHIWOUBLGRQVUKL-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.53
Rot. Bonds5

About 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine

1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine (PubChem CID 111901423) has the molecular formula C14H17F2N5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
PubChem CID111901423
Molecular FormulaC14H17F2N5
Molecular Weight293.32 g/mol
Exact Mass293.15
IUPAC Name1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
SMILESC/N=C(\NCCn1cccn1)NCc1cc(F)ccc1F
InChIInChI=1S/C14H17F2N5/c1-17-14(18-6-8-21-7-2-5-20-21)19-10-11-9-12(15)3-4-13(11)16/h2-5,7,9H,6,8,10H2,1H3,(H2,17,18,19)
InChIKeyHIWOUBLGRQVUKL-UHFFFAOYSA-N
XLogP1.53
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-fluorophenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111875848
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111853679
2-methyl-1-[(2-methylphenyl)methyl]-3-(2-pyrazol-1-ylethyl)guanidine
CID 111360795
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111846446
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
CID 111880245
1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111978684
1-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111849446
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111780718
N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111901474
1-[(2,5-difluorophenyl)methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine
CID 111902871
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111901773
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111902712

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine (CID 111901423) is 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine is C/N=C(\NCCn1cccn1)NCc1cc(F)ccc1F.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine?
The InChIKey is HIWOUBLGRQVUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N5/c1-17-14(18-6-8-21-7-2-5-20-21)19-10-11-9-12(15)3-4-13(11)16/h2-5,7,9H,6,8,10H2,1H3,(H2,17,18,19).
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine?
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine has a molecular weight of 293.32 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine is sourced from PubChem (CID 111901423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).