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

C13H16FN5 — CID 111877893

IUPAC1-[(3-fluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
SMILESC/N=C(/NCc1cccc(F)c1)NCc1ccn[nH]1
InChIInChI=1S/C13H16FN5/c1-15-13(17-9-12-5-6-18-19-12)16-8-10-3-2-4-11(14)7-10/h2-7H,8-9H2,1H3,(H,18,19)(H2,15,16,17)
InChIKeyVADWXZWEDXBQRG-UHFFFAOYSA-N
MW261.30 g/mol
LogP1.41
Rot. Bonds4

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

1-[(3-fluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine (PubChem CID 111877893) has the molecular formula C13H16FN5 and a molecular weight of 261.30 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
PubChem CID111877893
Molecular FormulaC13H16FN5
Molecular Weight261.30 g/mol
Exact Mass261.14
IUPAC Name1-[(3-fluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
SMILESC/N=C(/NCc1cccc(F)c1)NCc1ccn[nH]1
InChIInChI=1S/C13H16FN5/c1-15-13(17-9-12-5-6-18-19-12)16-8-10-3-2-4-11(14)7-10/h2-7H,8-9H2,1H3,(H,18,19)(H2,15,16,17)
InChIKeyVADWXZWEDXBQRG-UHFFFAOYSA-N
XLogP1.41
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 51.41
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'}

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Related Compounds

1-[(4-fluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111231180
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111285140
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111903376
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111680912
1-benzyl-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 110954919
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111877635
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244599
1-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826
1-[(3-fluorophenyl)methyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 111877154
1-[(3-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128366
1-[(4-bromophenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111875714
1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110976727

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine (CID 111877893) is 1-[(3-fluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine is C/N=C(/NCc1cccc(F)c1)NCc1ccn[nH]1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine?
The InChIKey is VADWXZWEDXBQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN5/c1-15-13(17-9-12-5-6-18-19-12)16-8-10-3-2-4-11(14)7-10/h2-7H,8-9H2,1H3,(H,18,19)(H2,15,16,17).
What are the key properties of 1-[(3-fluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine?
1-[(3-fluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine has a molecular weight of 261.30 g/mol, XLogP of 1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine is sourced from PubChem (CID 111877893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).