2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine

C15H23F2N7O — CID 111655592

IUPAC2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1nccn1C(F)F)NCC(C)(O)c1cnn(C)c1
InChIInChI=1S/C15H23F2N7O/c1-4-18-14(20-8-12-19-5-6-24(12)13(16)17)21-10-15(2,25)11-7-22-23(3)9-11/h5-7,9,13,25H,4,8,10H2,1-3H3,(H2,18,20,21)
InChIKeyKBAUCIRBDYRNHX-UHFFFAOYSA-N
MW355.39 g/mol
LogP0.97
Rot. Bonds7

About 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine

2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine (PubChem CID 111655592) has the molecular formula C15H23F2N7O and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine.

Molecular Properties

Compound Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
PubChem CID111655592
Molecular FormulaC15H23F2N7O
Molecular Weight355.39 g/mol
Exact Mass355.19
IUPAC Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1nccn1C(F)F)NCC(C)(O)c1cnn(C)c1
InChIInChI=1S/C15H23F2N7O/c1-4-18-14(20-8-12-19-5-6-24(12)13(16)17)21-10-15(2,25)11-7-22-23(3)9-11/h5-7,9,13,25H,4,8,10H2,1-3H3,(H2,18,20,21)
InChIKeyKBAUCIRBDYRNHX-UHFFFAOYSA-N
XLogP0.97
TPSA92.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?
The IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine (CID 111655592) is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine.
What is the SMILES notation for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?
The canonical SMILES for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine is CCN/C(=N\Cc1nccn1C(F)F)NCC(C)(O)c1cnn(C)c1.
What is the InChIKey of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?
The InChIKey is KBAUCIRBDYRNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2N7O/c1-4-18-14(20-8-12-19-5-6-24(12)13(16)17)21-10-15(2,25)11-7-22-23(3)9-11/h5-7,9,13,25H,4,8,10H2,1-3H3,(H2,18,20,21).
What are the key properties of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine has a molecular weight of 355.39 g/mol, XLogP of 0.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine is sourced from PubChem (CID 111655592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).