1-butan-2-yl-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide

C15H22IN5 — CID 110920420

IUPAC1-butan-2-yl-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCC(C)N/C(N)=N/Cc1ccccc1-n1cccn1.I
InChIInChI=1S/C15H21N5.HI/c1-3-12(2)19-15(16)17-11-13-7-4-5-8-14(13)20-10-6-9-18-20;/h4-10,12H,3,11H2,1-2H3,(H3,16,17,19);1H
InChIKeyPFSKZLACACDKIS-UHFFFAOYSA-N
MW399.28 g/mol
LogP2.69
Rot. Bonds5

About 1-butan-2-yl-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide

1-butan-2-yl-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 110920420) has the molecular formula C15H22IN5 and a molecular weight of 399.28 g/mol. Its IUPAC name is 1-butan-2-yl-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
PubChem CID110920420
Molecular FormulaC15H22IN5
Molecular Weight399.28 g/mol
Exact Mass399.09
IUPAC Name1-butan-2-yl-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCC(C)N/C(N)=N/Cc1ccccc1-n1cccn1.I
InChIInChI=1S/C15H21N5.HI/c1-3-12(2)19-15(16)17-11-13-7-4-5-8-14(13)20-10-6-9-18-20;/h4-10,12H,3,11H2,1-2H3,(H3,16,17,19);1H
InChIKeyPFSKZLACACDKIS-UHFFFAOYSA-N
XLogP2.69
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 52.69
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

1-(3-methylbutyl)-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine
CID 111074457
1-tert-butyl-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine
CID 62362234
1-butan-2-yl-2-[(2-methylphenyl)methyl]guanidine
CID 110919328
2-[[4-[[[amino-(butan-2-ylamino)methylidene]amino]methyl]phenyl]methyl]-1-butan-2-ylguanidine;hydroiodide
CID 110062304
1-butan-2-yl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110919796
1-(3-morpholin-4-ylpropyl)-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine
CID 111074475
1-butan-2-yl-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 110920836
4-(4-fluorophenyl)-N'-[(2-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111074504
2-[(2-ethylphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111817664
1-propan-2-yl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111049841
1-butan-2-yl-2-(imidazo[1,2-a]pyridin-2-ylmethyl)guanidine
CID 110919308
1-ethyl-2-[(2-pyrazol-1-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471983

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide (CID 110920420) is 1-butan-2-yl-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide is CCC(C)N/C(N)=N/Cc1ccccc1-n1cccn1.I.
What is the InChIKey of 1-butan-2-yl-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is PFSKZLACACDKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5.HI/c1-3-12(2)19-15(16)17-11-13-7-4-5-8-14(13)20-10-6-9-18-20;/h4-10,12H,3,11H2,1-2H3,(H3,16,17,19);1H.
What are the key properties of 1-butan-2-yl-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
1-butan-2-yl-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 399.28 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110920420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).