2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide

C14H27IN6 — CID 111090122

IUPAC2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN1CCCC1CN/C(N)=N/Cc1c(C)n[nH]c1C.I
InChIInChI=1S/C14H26N6.HI/c1-4-20-7-5-6-12(20)8-16-14(15)17-9-13-10(2)18-19-11(13)3;/h12H,4-9H2,1-3H3,(H,18,19)(H3,15,16,17);1H
InChIKeyMTBNHQQAMJDCCK-UHFFFAOYSA-N
MW406.32 g/mol
LogP1.53
Rot. Bonds5

About 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide

2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111090122) has the molecular formula C14H27IN6 and a molecular weight of 406.32 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
PubChem CID111090122
Molecular FormulaC14H27IN6
Molecular Weight406.32 g/mol
Exact Mass406.13
IUPAC Name2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN1CCCC1CN/C(N)=N/Cc1c(C)n[nH]c1C.I
InChIInChI=1S/C14H26N6.HI/c1-4-20-7-5-6-12(20)8-16-14(15)17-9-13-10(2)18-19-11(13)3;/h12H,4-9H2,1-3H3,(H,18,19)(H3,15,16,17);1H
InChIKeyMTBNHQQAMJDCCK-UHFFFAOYSA-N
XLogP1.53
TPSA82.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 51.53
H-Bond Donors ≤ 53
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

2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111036468
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111065950
2-[(2-ethylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111817670
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(1,2-oxazol-3-ylmethyl)guanidine
CID 111601362
2-[(4-tert-butylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111045482
2-[(5-bromothiophen-2-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111066995
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111044153
2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111815041
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111024399
2-[(3-bromo-5-fluorophenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111076974
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111815806
2-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N-propylacetamide
CID 111032192

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (CID 111090122) is 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is CCN1CCCC1CN/C(N)=N/Cc1c(C)n[nH]c1C.I.
What is the InChIKey of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is MTBNHQQAMJDCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N6.HI/c1-4-20-7-5-6-12(20)8-16-14(15)17-9-13-10(2)18-19-11(13)3;/h12H,4-9H2,1-3H3,(H,18,19)(H3,15,16,17);1H.
What are the key properties of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 406.32 g/mol, XLogP of 1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111090122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).