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

C19H30IN5 — CID 110945805

IUPAC1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-butan-2-yl-2-methylguanidine;hydroiodide
SMILESCCC(C)N/C(=N\C)NCc1c(C)nn(Cc2ccccc2)c1C.I
InChIInChI=1S/C19H29N5.HI/c1-6-14(2)22-19(20-5)21-12-18-15(3)23-24(16(18)4)13-17-10-8-7-9-11-17;/h7-11,14H,6,12-13H2,1-5H3,(H2,20,21,22);1H
InChIKeyZIDFNXCSUZEGQD-UHFFFAOYSA-N
MW455.39 g/mol
LogP3.63
Rot. Bonds6

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

1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-butan-2-yl-2-methylguanidine;hydroiodide (PubChem CID 110945805) 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-butan-2-yl-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-butan-2-yl-2-methylguanidine;hydroiodide
PubChem CID110945805
Molecular FormulaC19H30IN5
Molecular Weight455.39 g/mol
Exact Mass455.15
IUPAC Name1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-butan-2-yl-2-methylguanidine;hydroiodide
SMILESCCC(C)N/C(=N\C)NCc1c(C)nn(Cc2ccccc2)c1C.I
InChIInChI=1S/C19H29N5.HI/c1-6-14(2)22-19(20-5)21-12-18-15(3)23-24(16(18)4)13-17-10-8-7-9-11-17;/h7-11,14H,6,12-13H2,1-5H3,(H2,20,21,22);1H
InChIKeyZIDFNXCSUZEGQD-UHFFFAOYSA-N
XLogP3.63
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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'}

Analyze 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-butan-2-yl-2-methylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-tert-butyl-2-methylguanidine;hydroiodide
CID 110966957
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]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893510
1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
CID 111171665
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
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
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-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111595539
N-[(2S)-1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-1-oxopropan-2-yl]benzamide
CID 31645970
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111406527

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-butan-2-yl-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-butan-2-yl-2-methylguanidine;hydroiodide (CID 110945805) is 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-butan-2-yl-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-butan-2-yl-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-butan-2-yl-2-methylguanidine;hydroiodide is CCC(C)N/C(=N\C)NCc1c(C)nn(Cc2ccccc2)c1C.I.
What is the InChIKey of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-butan-2-yl-2-methylguanidine;hydroiodide?
The InChIKey is ZIDFNXCSUZEGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5.HI/c1-6-14(2)22-19(20-5)21-12-18-15(3)23-24(16(18)4)13-17-10-8-7-9-11-17;/h7-11,14H,6,12-13H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-butan-2-yl-2-methylguanidine;hydroiodide?
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-butan-2-yl-2-methylguanidine;hydroiodide has a molecular weight of 455.39 g/mol, XLogP of 3.63, 6 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-butan-2-yl-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110945805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).