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

C14H17F2N5O — CID 111866400

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccn[nH]1)NCc1ccccc1OC(F)F
InChIInChI=1S/C14H17F2N5O/c1-17-14(19-9-11-6-7-20-21-11)18-8-10-4-2-3-5-12(10)22-13(15)16/h2-7,13H,8-9H2,1H3,(H,20,21)(H2,17,18,19)
InChIKeyJEJDHFYQLPGSIU-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.88
Rot. Bonds6

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

1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine (PubChem CID 111866400) has the molecular formula C14H17F2N5O and a molecular weight of 309.32 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
PubChem CID111866400
Molecular FormulaC14H17F2N5O
Molecular Weight309.32 g/mol
Exact Mass309.14
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccn[nH]1)NCc1ccccc1OC(F)F
InChIInChI=1S/C14H17F2N5O/c1-17-14(19-9-11-6-7-20-21-11)18-8-10-4-2-3-5-12(10)22-13(15)16/h2-7,13H,8-9H2,1H3,(H,20,21)(H2,17,18,19)
InChIKeyJEJDHFYQLPGSIU-UHFFFAOYSA-N
XLogP1.88
TPSA74.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.88
H-Bond Donors ≤ 53
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-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111179773
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111226145
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine
CID 111865982
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111865004
1-[[2-(difluoromethoxy)phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110976476
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111229285
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111866439
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111865011
1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942491
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111865016
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111866419
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135344

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine (CID 111866400) is 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine is C/N=C(\NCc1ccn[nH]1)NCc1ccccc1OC(F)F.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine?
The InChIKey is JEJDHFYQLPGSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N5O/c1-17-14(19-9-11-6-7-20-21-11)18-8-10-4-2-3-5-12(10)22-13(15)16/h2-7,13H,8-9H2,1H3,(H,20,21)(H2,17,18,19).
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine?
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine has a molecular weight of 309.32 g/mol, XLogP of 1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine is sourced from PubChem (CID 111866400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).