1-[(4-fluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide

C13H17FIN5 — CID 111231180

IUPAC1-[(4-fluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(F)cc1)NCc1ccn[nH]1.I
InChIInChI=1S/C13H16FN5.HI/c1-15-13(17-9-12-6-7-18-19-12)16-8-10-2-4-11(14)5-3-10;/h2-7H,8-9H2,1H3,(H,18,19)(H2,15,16,17);1H
InChIKeyFLLBJDCVKBAVRX-UHFFFAOYSA-N
MW389.22 g/mol
LogP2.03
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide

1-[(4-fluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide (PubChem CID 111231180) has the molecular formula C13H17FIN5 and a molecular weight of 389.22 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
PubChem CID111231180
Molecular FormulaC13H17FIN5
Molecular Weight389.22 g/mol
Exact Mass389.05
IUPAC Name1-[(4-fluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(F)cc1)NCc1ccn[nH]1.I
InChIInChI=1S/C13H16FN5.HI/c1-15-13(17-9-12-6-7-18-19-12)16-8-10-2-4-11(14)5-3-10;/h2-7H,8-9H2,1H3,(H,18,19)(H2,15,16,17);1H
InChIKeyFLLBJDCVKBAVRX-UHFFFAOYSA-N
XLogP2.03
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.22
LogP ≤ 52.03
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-[(3-fluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111877893
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111903376
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111231992
1-(2-ethylbutyl)-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111891774
1-[(4-fluorophenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969505
1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 109465098
1-[2-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111228815
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111866400
1-(2-ethoxyethyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111231644
1-(4-ethoxybutyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111231766
1-[(4-fluoro-3-methylphenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232004
1-[(2,5-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111782897

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide (CID 111231180) is 1-[(4-fluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide is C/N=C(/NCc1ccc(F)cc1)NCc1ccn[nH]1.I.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The InChIKey is FLLBJDCVKBAVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN5.HI/c1-15-13(17-9-12-6-7-18-19-12)16-8-10-2-4-11(14)5-3-10;/h2-7H,8-9H2,1H3,(H,18,19)(H2,15,16,17);1H.
What are the key properties of 1-[(4-fluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
1-[(4-fluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide has a molecular weight of 389.22 g/mol, XLogP of 2.03, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111231180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).