1-[(1-benzylpyrazol-4-yl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide

C17H26IN5 — CID 110966313

IUPAC1-[(1-benzylpyrazol-4-yl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1cnn(Cc2ccccc2)c1)NC(C)(C)C.I
InChIInChI=1S/C17H25N5.HI/c1-17(2,3)21-16(18-4)19-10-15-11-20-22(13-15)12-14-8-6-5-7-9-14;/h5-9,11,13H,10,12H2,1-4H3,(H2,18,19,21);1H
InChIKeyBAQNGEQZDCJKGL-UHFFFAOYSA-N
MW427.33 g/mol
LogP3.01
Rot. Bonds4

About 1-[(1-benzylpyrazol-4-yl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide

1-[(1-benzylpyrazol-4-yl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide (PubChem CID 110966313) has the molecular formula C17H26IN5 and a molecular weight of 427.33 g/mol. Its IUPAC name is 1-[(1-benzylpyrazol-4-yl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-benzylpyrazol-4-yl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide
PubChem CID110966313
Molecular FormulaC17H26IN5
Molecular Weight427.33 g/mol
Exact Mass427.12
IUPAC Name1-[(1-benzylpyrazol-4-yl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1cnn(Cc2ccccc2)c1)NC(C)(C)C.I
InChIInChI=1S/C17H25N5.HI/c1-17(2,3)21-16(18-4)19-10-15-11-20-22(13-15)12-14-8-6-5-7-9-14;/h5-9,11,13H,10,12H2,1-4H3,(H2,18,19,21);1H
InChIKeyBAQNGEQZDCJKGL-UHFFFAOYSA-N
XLogP3.01
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 53.01
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-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111127321
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111900371
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376173
1-[(1-benzylpyrazol-4-yl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111895497
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706465
4-[[[N-[(1-benzylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873961
1-[(1-benzylpyrazol-4-yl)methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691679
1-[(1-benzylpyrazol-4-yl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111944712
1-[(1-benzylpyrazol-4-yl)methyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111889686
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193788
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971889
1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111394873

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpyrazol-4-yl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(1-benzylpyrazol-4-yl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide (CID 110966313) is 1-[(1-benzylpyrazol-4-yl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(1-benzylpyrazol-4-yl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(1-benzylpyrazol-4-yl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide is C/N=C(/NCc1cnn(Cc2ccccc2)c1)NC(C)(C)C.I.
What is the InChIKey of 1-[(1-benzylpyrazol-4-yl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide?
The InChIKey is BAQNGEQZDCJKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5.HI/c1-17(2,3)21-16(18-4)19-10-15-11-20-22(13-15)12-14-8-6-5-7-9-14;/h5-9,11,13H,10,12H2,1-4H3,(H2,18,19,21);1H.
What are the key properties of 1-[(1-benzylpyrazol-4-yl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide?
1-[(1-benzylpyrazol-4-yl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide has a molecular weight of 427.33 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpyrazol-4-yl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110966313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).