1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

C14H19ClIN5 — CID 111131653

IUPAC1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(Cl)cc1)NCc1ccnn1C.I
InChIInChI=1S/C14H18ClN5.HI/c1-16-14(18-10-13-7-8-19-20(13)2)17-9-11-3-5-12(15)6-4-11;/h3-8H,9-10H2,1-2H3,(H2,16,17,18);1H
InChIKeyBQTJBTQNGJOXDC-UHFFFAOYSA-N
MW419.70 g/mol
LogP2.56
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111131653) has the molecular formula C14H19ClIN5 and a molecular weight of 419.70 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111131653
Molecular FormulaC14H19ClIN5
Molecular Weight419.70 g/mol
Exact Mass419.04
IUPAC Name1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(Cl)cc1)NCc1ccnn1C.I
InChIInChI=1S/C14H18ClN5.HI/c1-16-14(18-10-13-7-8-19-20(13)2)17-9-11-3-5-12(15)6-4-11;/h3-8H,9-10H2,1-2H3,(H2,16,17,18);1H
InChIKeyBQTJBTQNGJOXDC-UHFFFAOYSA-N
XLogP2.56
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.70
LogP ≤ 52.56
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-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955898
1-[2-(4-chlorophenyl)-2-ethylbutyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954666
4-[[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111956227
1-[[4-(4-fluorophenoxy)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954758
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111680494
1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954839
1-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 119151660
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-propylguanidine
CID 111226466
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111954428
1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954086
1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111720428
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955431

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 111131653) is 1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(Cl)cc1)NCc1ccnn1C.I.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is BQTJBTQNGJOXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5.HI/c1-16-14(18-10-13-7-8-19-20(13)2)17-9-11-3-5-12(15)6-4-11;/h3-8H,9-10H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 419.70 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111131653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).