1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine

C13H19F2N7 — CID 111955705

IUPAC1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnn1C)NCc1nccn1C(F)F
InChIInChI=1S/C13H19F2N7/c1-3-16-13(18-8-10-4-5-20-21(10)2)19-9-11-17-6-7-22(11)12(14)15/h4-7,12H,3,8-9H2,1-2H3,(H2,16,18,19)
InChIKeyCRLPLNGBKNZESE-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.27
Rot. Bonds6

About 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine (PubChem CID 111955705) has the molecular formula C13H19F2N7 and a molecular weight of 311.34 g/mol. Its IUPAC name is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
PubChem CID111955705
Molecular FormulaC13H19F2N7
Molecular Weight311.34 g/mol
Exact Mass311.17
IUPAC Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnn1C)NCc1nccn1C(F)F
InChIInChI=1S/C13H19F2N7/c1-3-16-13(18-8-10-4-5-20-21(10)2)19-9-11-17-6-7-22(11)12(14)15/h4-7,12H,3,8-9H2,1-2H3,(H2,16,18,19)
InChIKeyCRLPLNGBKNZESE-UHFFFAOYSA-N
XLogP1.27
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953417
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851519
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine
CID 111938481
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine
CID 111854022
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(3,3-diphenylpropyl)-3-ethylguanidine
CID 111233663
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(2,2-diphenylethyl)-3-ethylguanidine
CID 111357016
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-pentylguanidine
CID 111128285
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111955104
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953445
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413016
1-butan-2-yl-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine
CID 110944014
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981664

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine (CID 111955705) is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1ccnn1C)NCc1nccn1C(F)F.
What is the InChIKey of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine?
The InChIKey is CRLPLNGBKNZESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N7/c1-3-16-13(18-8-10-4-5-20-21(10)2)19-9-11-17-6-7-22(11)12(14)15/h4-7,12H,3,8-9H2,1-2H3,(H2,16,18,19).
What are the key properties of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine?
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine has a molecular weight of 311.34 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111955705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).