1-(3-chloro-4-methoxyphenyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C14H19ClIN5O — CID 111046562

IUPAC1-(3-chloro-4-methoxyphenyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCCn2cccn2)cc1Cl.I
InChIInChI=1S/C14H18ClN5O.HI/c1-21-13-5-4-11(10-12(13)15)19-14(16)17-6-2-8-20-9-3-7-18-20;/h3-5,7,9-10H,2,6,8H2,1H3,(H3,16,17,19);1H
InChIKeyDXJAICDELRRJKW-UHFFFAOYSA-N
MW435.70 g/mol
LogP2.98
Rot. Bonds6

About 1-(3-chloro-4-methoxyphenyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

1-(3-chloro-4-methoxyphenyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111046562) has the molecular formula C14H19ClIN5O and a molecular weight of 435.70 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111046562
Molecular FormulaC14H19ClIN5O
Molecular Weight435.70 g/mol
Exact Mass435.03
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCCn2cccn2)cc1Cl.I
InChIInChI=1S/C14H18ClN5O.HI/c1-21-13-5-4-11(10-12(13)15)19-14(16)17-6-2-8-20-9-3-7-18-20;/h3-5,7,9-10H,2,6,8H2,1H3,(H3,16,17,19);1H
InChIKeyDXJAICDELRRJKW-UHFFFAOYSA-N
XLogP2.98
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.70
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111023202
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine;hydroiodide
CID 110912605
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine
CID 62379415
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111059158
1-(4-methylphenyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111046515
1-(3,4-dimethylphenyl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111074814
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine
CID 111059159
1-(3-chloro-4-methoxyphenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]guanidine
CID 111026975
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
1-(3-chloro-4-methoxyphenyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111063369
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-(3-chloro-4-methoxyphenyl)guanidine
CID 111066825
1-(3-chloro-4-methoxyphenyl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111091691

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111046562) is 1-(3-chloro-4-methoxyphenyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/CCCn2cccn2)cc1Cl.I.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is DXJAICDELRRJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5O.HI/c1-21-13-5-4-11(10-12(13)15)19-14(16)17-6-2-8-20-9-3-7-18-20;/h3-5,7,9-10H,2,6,8H2,1H3,(H3,16,17,19);1H.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
1-(3-chloro-4-methoxyphenyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 435.70 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111046562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).