1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide

C19H30IN5 — CID 110966957

IUPAC1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1c(C)nn(Cc2ccccc2)c1C)NC(C)(C)C.I
InChIInChI=1S/C19H29N5.HI/c1-14-17(12-21-18(20-6)22-19(3,4)5)15(2)24(23-14)13-16-10-8-7-9-11-16;/h7-11H,12-13H2,1-6H3,(H2,20,21,22);1H
InChIKeyPQNJHDPYBZIPDG-UHFFFAOYSA-N
MW455.39 g/mol
LogP3.63
Rot. Bonds4

About 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide

1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide (PubChem CID 110966957) has the molecular formula C19H30IN5 and a molecular weight of 455.39 g/mol. Its IUPAC name is 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide
PubChem CID110966957
Molecular FormulaC19H30IN5
Molecular Weight455.39 g/mol
Exact Mass455.15
IUPAC Name1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1c(C)nn(Cc2ccccc2)c1C)NC(C)(C)C.I
InChIInChI=1S/C19H29N5.HI/c1-14-17(12-21-18(20-6)22-19(3,4)5)15(2)24(23-14)13-16-10-8-7-9-11-16;/h7-11H,12-13H2,1-6H3,(H2,20,21,22);1H
InChIKeyPQNJHDPYBZIPDG-UHFFFAOYSA-N
XLogP3.63
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 53.63
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-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2,3-dimethylguanidine
CID 110914086
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-butan-2-yl-2-methylguanidine;hydroiodide
CID 110945805
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-prop-2-ynylguanidine
CID 119149080
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111595539
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893510
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111260305
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522677
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylpropanamide
CID 35437972
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111410708
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111406527
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111701016
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-tert-butylbenzamide
CID 8943315

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide (CID 110966957) is 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide is C/N=C(/NCc1c(C)nn(Cc2ccccc2)c1C)NC(C)(C)C.I.
What is the InChIKey of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide?
The InChIKey is PQNJHDPYBZIPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5.HI/c1-14-17(12-21-18(20-6)22-19(3,4)5)15(2)24(23-14)13-16-10-8-7-9-11-16;/h7-11H,12-13H2,1-6H3,(H2,20,21,22);1H.
What are the key properties of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide?
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide has a molecular weight of 455.39 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110966957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).