1,3-diethyl-2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]guanidine

C12H23N5O — CID 91648307

IUPAC1,3-diethyl-2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]guanidine
SMILESCCNC(=NCc1c(C)nn(C)c1OC)NCC
InChIInChI=1S/C12H23N5O/c1-6-13-12(14-7-2)15-8-10-9(3)16-17(4)11(10)18-5/h6-8H2,1-5H3,(H2,13,14,15)
InChIKeyFUIXOBVFUHVMFK-UHFFFAOYSA-N
MW253.35 g/mol
LogP0.81
Rot. Bonds5

About 1,3-diethyl-2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]guanidine

1,3-diethyl-2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]guanidine (PubChem CID 91648307) has the molecular formula C12H23N5O and a molecular weight of 253.35 g/mol. Its IUPAC name is 1,3-diethyl-2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1,3-diethyl-2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]guanidine
PubChem CID91648307
Molecular FormulaC12H23N5O
Molecular Weight253.35 g/mol
Exact Mass253.19
IUPAC Name1,3-diethyl-2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]guanidine
SMILESCCNC(=NCc1c(C)nn(C)c1OC)NCC
InChIInChI=1S/C12H23N5O/c1-6-13-12(14-7-2)15-8-10-9(3)16-17(4)11(10)18-5/h6-8H2,1-5H3,(H2,13,14,15)
InChIKeyFUIXOBVFUHVMFK-UHFFFAOYSA-N
XLogP0.81
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1,3-diethyl-2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1,3-diethyl-2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]guanidine (CID 91648307) is 1,3-diethyl-2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1,3-diethyl-2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1,3-diethyl-2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]guanidine is CCNC(=NCc1c(C)nn(C)c1OC)NCC.
What is the InChIKey of 1,3-diethyl-2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]guanidine?
The InChIKey is FUIXOBVFUHVMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O/c1-6-13-12(14-7-2)15-8-10-9(3)16-17(4)11(10)18-5/h6-8H2,1-5H3,(H2,13,14,15).
What are the key properties of 1,3-diethyl-2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]guanidine?
1,3-diethyl-2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]guanidine has a molecular weight of 253.35 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 91648307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).