1,1-diethyl-2-[(4-iodo-1-methylpyrazol-3-yl)methyl]guanidine

C10H18IN5 — CID 122097870

IUPAC1,1-diethyl-2-[(4-iodo-1-methylpyrazol-3-yl)methyl]guanidine
SMILESCCN(CC)/C(N)=N/Cc1nn(C)cc1I
InChIInChI=1S/C10H18IN5/c1-4-16(5-2)10(12)13-6-9-8(11)7-15(3)14-9/h7H,4-6H2,1-3H3,(H2,12,13)
InChIKeyWOKAPLHSWNJIPO-UHFFFAOYSA-N
MW335.19 g/mol
LogP1.18
Rot. Bonds4

About 1,1-diethyl-2-[(4-iodo-1-methylpyrazol-3-yl)methyl]guanidine

1,1-diethyl-2-[(4-iodo-1-methylpyrazol-3-yl)methyl]guanidine (PubChem CID 122097870) has the molecular formula C10H18IN5 and a molecular weight of 335.19 g/mol. Its IUPAC name is 1,1-diethyl-2-[(4-iodo-1-methylpyrazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1,1-diethyl-2-[(4-iodo-1-methylpyrazol-3-yl)methyl]guanidine
PubChem CID122097870
Molecular FormulaC10H18IN5
Molecular Weight335.19 g/mol
Exact Mass335.06
IUPAC Name1,1-diethyl-2-[(4-iodo-1-methylpyrazol-3-yl)methyl]guanidine
SMILESCCN(CC)/C(N)=N/Cc1nn(C)cc1I
InChIInChI=1S/C10H18IN5/c1-4-16(5-2)10(12)13-6-9-8(11)7-15(3)14-9/h7H,4-6H2,1-3H3,(H2,12,13)
InChIKeyWOKAPLHSWNJIPO-UHFFFAOYSA-N
XLogP1.18
TPSA59.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1-diethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111081429
2-[(4-tert-butylphenyl)methyl]-1,1-diethylguanidine;hydroiodide
CID 111045461
2-[(6-chloro-3-pyridinyl)methyl]-1,1-diethylguanidine;hydroiodide
CID 111041924
1,1-diethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111821337
1,1-diethyl-2-[2-(1,2,4-triazol-1-yl)ethyl]guanidine
CID 119118239
1,1-diethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111079356
N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-methylpropanimidamide
CID 112672029
2-[(4-chlorophenyl)methyl]-1,1-diethylguanidine;hydroiodide
CID 111022759
2-[(1-benzylpyrazol-4-yl)methyl]-1,1-diethylguanidine;hydroiodide
CID 111065817
1,1-diethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111053387
1,1-diethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111078072
2-ethyl-1-(3-ethyl-1-methylpyrazol-4-yl)guanidine
CID 107463459

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-2-[(4-iodo-1-methylpyrazol-3-yl)methyl]guanidine?
The IUPAC name of 1,1-diethyl-2-[(4-iodo-1-methylpyrazol-3-yl)methyl]guanidine (CID 122097870) is 1,1-diethyl-2-[(4-iodo-1-methylpyrazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1,1-diethyl-2-[(4-iodo-1-methylpyrazol-3-yl)methyl]guanidine?
The canonical SMILES for 1,1-diethyl-2-[(4-iodo-1-methylpyrazol-3-yl)methyl]guanidine is CCN(CC)/C(N)=N/Cc1nn(C)cc1I.
What is the InChIKey of 1,1-diethyl-2-[(4-iodo-1-methylpyrazol-3-yl)methyl]guanidine?
The InChIKey is WOKAPLHSWNJIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18IN5/c1-4-16(5-2)10(12)13-6-9-8(11)7-15(3)14-9/h7H,4-6H2,1-3H3,(H2,12,13).
What are the key properties of 1,1-diethyl-2-[(4-iodo-1-methylpyrazol-3-yl)methyl]guanidine?
1,1-diethyl-2-[(4-iodo-1-methylpyrazol-3-yl)methyl]guanidine has a molecular weight of 335.19 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-2-[(4-iodo-1-methylpyrazol-3-yl)methyl]guanidine is sourced from PubChem (CID 122097870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).