3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine

C16H20ClF2N5O — CID 111984881

IUPAC3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCc1cc(Cl)ccc1OC(F)F)N(C)Cc1cnn(C)c1
InChIInChI=1S/C16H20ClF2N5O/c1-20-16(23(2)9-11-7-22-24(3)10-11)21-8-12-6-13(17)4-5-14(12)25-15(18)19/h4-7,10,15H,8-9H2,1-3H3,(H,20,21)
InChIKeyBQXRHWLYEYYQLZ-UHFFFAOYSA-N
MW371.82 g/mol
LogP2.88
Rot. Bonds6

About 3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine

3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine (PubChem CID 111984881) has the molecular formula C16H20ClF2N5O and a molecular weight of 371.82 g/mol. Its IUPAC name is 3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine
PubChem CID111984881
Molecular FormulaC16H20ClF2N5O
Molecular Weight371.82 g/mol
Exact Mass371.13
IUPAC Name3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCc1cc(Cl)ccc1OC(F)F)N(C)Cc1cnn(C)c1
InChIInChI=1S/C16H20ClF2N5O/c1-20-16(23(2)9-11-7-22-24(3)10-11)21-8-12-6-13(17)4-5-14(12)25-15(18)19/h4-7,10,15H,8-9H2,1-3H3,(H,20,21)
InChIKeyBQXRHWLYEYYQLZ-UHFFFAOYSA-N
XLogP2.88
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111288548
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111307712
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111283320
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111286172
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111272644
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111708922
3-[2-(3-fluorophenoxy)propyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111503486
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111287421
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111708679
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111276237
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111709145
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111708880

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine (CID 111984881) is 3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine is C/N=C(/NCc1cc(Cl)ccc1OC(F)F)N(C)Cc1cnn(C)c1.
What is the InChIKey of 3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine?
The InChIKey is BQXRHWLYEYYQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF2N5O/c1-20-16(23(2)9-11-7-22-24(3)10-11)21-8-12-6-13(17)4-5-14(12)25-15(18)19/h4-7,10,15H,8-9H2,1-3H3,(H,20,21).
What are the key properties of 3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine?
3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine has a molecular weight of 371.82 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111984881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).