2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine

C16H25F2N7 — CID 111278945

IUPAC2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1nccn1C(F)F)NCCCn1nc(C)cc1C
InChIInChI=1S/C16H25F2N7/c1-4-19-16(22-11-14-20-7-9-24(14)15(17)18)21-6-5-8-25-13(3)10-12(2)23-25/h7,9-10,15H,4-6,8,11H2,1-3H3,(H2,19,21,22)
InChIKeyJNVNQIZPCWDHRD-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.24
Rot. Bonds8

About 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine

2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine (PubChem CID 111278945) has the molecular formula C16H25F2N7 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
PubChem CID111278945
Molecular FormulaC16H25F2N7
Molecular Weight353.42 g/mol
Exact Mass353.21
IUPAC Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1nccn1C(F)F)NCCCn1nc(C)cc1C
InChIInChI=1S/C16H25F2N7/c1-4-19-16(22-11-14-20-7-9-24(14)15(17)18)21-6-5-8-25-13(3)10-12(2)23-25/h7,9-10,15H,4-6,8,11H2,1-3H3,(H2,19,21,22)
InChIKeyJNVNQIZPCWDHRD-UHFFFAOYSA-N
XLogP2.24
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine?
The IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine (CID 111278945) is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine.
What is the SMILES notation for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine?
The canonical SMILES for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine is CCN/C(=N\Cc1nccn1C(F)F)NCCCn1nc(C)cc1C.
What is the InChIKey of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine?
The InChIKey is JNVNQIZPCWDHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2N7/c1-4-19-16(22-11-14-20-7-9-24(14)15(17)18)21-6-5-8-25-13(3)10-12(2)23-25/h7,9-10,15H,4-6,8,11H2,1-3H3,(H2,19,21,22).
What are the key properties of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine?
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine has a molecular weight of 353.42 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine is sourced from PubChem (CID 111278945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).