1-[(2-chloro-6-fluorophenyl)methyl]-1,2-dimethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine

C15H19ClFN5 — CID 119131656

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-1,2-dimethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccnn1C)N(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C15H19ClFN5/c1-18-15(19-9-11-7-8-20-22(11)3)21(2)10-12-13(16)5-4-6-14(12)17/h4-8H,9-10H2,1-3H3,(H,18,19)
InChIKeyAYPMQIVEVCZBOR-UHFFFAOYSA-N
MW323.80 g/mol
LogP2.42
Rot. Bonds4

About 1-[(2-chloro-6-fluorophenyl)methyl]-1,2-dimethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine

1-[(2-chloro-6-fluorophenyl)methyl]-1,2-dimethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine (PubChem CID 119131656) has the molecular formula C15H19ClFN5 and a molecular weight of 323.80 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-1,2-dimethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-1,2-dimethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
PubChem CID119131656
Molecular FormulaC15H19ClFN5
Molecular Weight323.80 g/mol
Exact Mass323.13
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-1,2-dimethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccnn1C)N(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C15H19ClFN5/c1-18-15(19-9-11-7-8-20-22(11)3)21(2)10-12-13(16)5-4-6-14(12)17/h4-8H,9-10H2,1-3H3,(H,18,19)
InChIKeyAYPMQIVEVCZBOR-UHFFFAOYSA-N
XLogP2.42
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 52.42
H-Bond Donors ≤ 51
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-chloro-6-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylimidazol-2-yl)methyl]guanidine
CID 119131664
1-[(2-chloro-6-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine
CID 119131682
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111286943
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111289268
1-[(2-chloro-6-fluorophenyl)methyl]-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 119131639
1-[(2-chloro-6-fluorophenyl)methyl]-3-[(2-hydroxycyclopentyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 119154795
1-[(2-chloro-6-fluorophenyl)methyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine
CID 119131674
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111714308
N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 60628558
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111131653
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111241350
1-[2-(2-chlorophenoxy)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111521801

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-1,2-dimethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-1,2-dimethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine (CID 119131656) is 1-[(2-chloro-6-fluorophenyl)methyl]-1,2-dimethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-1,2-dimethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-1,2-dimethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine is C/N=C(\NCc1ccnn1C)N(C)Cc1c(F)cccc1Cl.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-1,2-dimethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The InChIKey is AYPMQIVEVCZBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN5/c1-18-15(19-9-11-7-8-20-22(11)3)21(2)10-12-13(16)5-4-6-14(12)17/h4-8H,9-10H2,1-3H3,(H,18,19).
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-1,2-dimethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
1-[(2-chloro-6-fluorophenyl)methyl]-1,2-dimethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine has a molecular weight of 323.80 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-1,2-dimethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine is sourced from PubChem (CID 119131656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).