1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine

C17H23F2N5 — CID 111901773

IUPAC1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1c(C)nn(C)c1C)NCc1cc(F)ccc1F
InChIInChI=1S/C17H23F2N5/c1-11-15(12(2)24(4)23-11)7-8-21-17(20-3)22-10-13-9-14(18)5-6-16(13)19/h5-6,9H,7-8,10H2,1-4H3,(H2,20,21,22)
InChIKeyMSHLBWBJKOOXJP-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.22
Rot. Bonds5

About 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine

1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine (PubChem CID 111901773) has the molecular formula C17H23F2N5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
PubChem CID111901773
Molecular FormulaC17H23F2N5
Molecular Weight335.40 g/mol
Exact Mass335.19
IUPAC Name1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1c(C)nn(C)c1C)NCc1cc(F)ccc1F
InChIInChI=1S/C17H23F2N5/c1-11-15(12(2)24(4)23-11)7-8-21-17(20-3)22-10-13-9-14(18)5-6-16(13)19/h5-6,9H,7-8,10H2,1-4H3,(H2,20,21,22)
InChIKeyMSHLBWBJKOOXJP-UHFFFAOYSA-N
XLogP2.22
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.22
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-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111264656
1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111876205
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111362093
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111395683
1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111130994
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111937612
1-[(2-ethylphenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111635774
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111887912
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111783617
1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951710
2-methyl-1-[(3-methylphenyl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111899836
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111200549

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine (CID 111901773) is 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine is C/N=C(\NCCc1c(C)nn(C)c1C)NCc1cc(F)ccc1F.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
The InChIKey is MSHLBWBJKOOXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N5/c1-11-15(12(2)24(4)23-11)7-8-21-17(20-3)22-10-13-9-14(18)5-6-16(13)19/h5-6,9H,7-8,10H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine has a molecular weight of 335.40 g/mol, XLogP of 2.22, 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-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111901773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).