2-(2-methylpropyl)-1-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide

C16H24IN5 — CID 111039957

IUPAC2-(2-methylpropyl)-1-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCC(C)C/N=C(\N)NCCc1cnn(-c2ccccc2)c1.I
InChIInChI=1S/C16H23N5.HI/c1-13(2)10-19-16(17)18-9-8-14-11-20-21(12-14)15-6-4-3-5-7-15;/h3-7,11-13H,8-10H2,1-2H3,(H3,17,18,19);1H
InChIKeyFDKIKEAFCYXRNH-UHFFFAOYSA-N
MW413.31 g/mol
LogP2.59
Rot. Bonds6

About 2-(2-methylpropyl)-1-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide

2-(2-methylpropyl)-1-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111039957) has the molecular formula C16H24IN5 and a molecular weight of 413.31 g/mol. Its IUPAC name is 2-(2-methylpropyl)-1-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-methylpropyl)-1-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111039957
Molecular FormulaC16H24IN5
Molecular Weight413.31 g/mol
Exact Mass413.11
IUPAC Name2-(2-methylpropyl)-1-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCC(C)C/N=C(\N)NCCc1cnn(-c2ccccc2)c1.I
InChIInChI=1S/C16H23N5.HI/c1-13(2)10-19-16(17)18-9-8-14-11-20-21(12-14)15-6-4-3-5-7-15;/h3-7,11-13H,8-10H2,1-2H3,(H3,17,18,19);1H
InChIKeyFDKIKEAFCYXRNH-UHFFFAOYSA-N
XLogP2.59
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 52.59
H-Bond Donors ≤ 52
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-methyl-1-(4-methylpentyl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111943708
2-methyl-3-oxo-3-[2-(1-phenylpyrazol-4-yl)ethylamino]propanoic acid
CID 122065245
3-amino-N-[2-(1-phenylpyrazol-4-yl)ethyl]butanamide
CID 119700606
2-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]propan-1-amine
CID 60760084
2-methyl-1-(1-phenylethyl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 110950057
2-[(1-phenylpyrazol-4-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111039426
2,2-diphenyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
CID 16606743
2-(2-methylpropyl)-1-(2-pyridin-3-ylethyl)guanidine
CID 62363089
(2R)-2-(carbamoylamino)-3,3-dimethyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]butanamide
CID 124874597
1-(4-methylphenyl)-2-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111039969
1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-propylguanidine
CID 111225629
4-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzene-1,4-dicarboxamide
CID 134000714

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-1-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-(2-methylpropyl)-1-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 111039957) is 2-(2-methylpropyl)-1-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(2-methylpropyl)-1-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-(2-methylpropyl)-1-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide is CC(C)C/N=C(\N)NCCc1cnn(-c2ccccc2)c1.I.
What is the InChIKey of 2-(2-methylpropyl)-1-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is FDKIKEAFCYXRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5.HI/c1-13(2)10-19-16(17)18-9-8-14-11-20-21(12-14)15-6-4-3-5-7-15;/h3-7,11-13H,8-10H2,1-2H3,(H3,17,18,19);1H.
What are the key properties of 2-(2-methylpropyl)-1-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
2-(2-methylpropyl)-1-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 413.31 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-1-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111039957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).