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

C16H23ClIN5 — CID 111581092

IUPAC1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1cnn(-c2ccc(Cl)cc2)c1)NCC(C)C.I
InChIInChI=1S/C16H22ClN5.HI/c1-12(2)8-19-16(18-3)20-9-13-10-21-22(11-13)15-6-4-14(17)5-7-15;/h4-7,10-12H,8-9H2,1-3H3,(H2,18,19,20);1H
InChIKeyZUAASRXGSWVHSV-UHFFFAOYSA-N
MW447.75 g/mol
LogP3.46
Rot. Bonds5

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

1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111581092) has the molecular formula C16H23ClIN5 and a molecular weight of 447.75 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111581092
Molecular FormulaC16H23ClIN5
Molecular Weight447.75 g/mol
Exact Mass447.07
IUPAC Name1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1cnn(-c2ccc(Cl)cc2)c1)NCC(C)C.I
InChIInChI=1S/C16H22ClN5.HI/c1-12(2)8-19-16(18-3)20-9-13-10-21-22(11-13)15-6-4-14(17)5-7-15;/h4-7,10-12H,8-9H2,1-3H3,(H2,18,19,20);1H
InChIKeyZUAASRXGSWVHSV-UHFFFAOYSA-N
XLogP3.46
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.75
LogP ≤ 53.46
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-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109409605
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111131664
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111794356
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111581091
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111581066
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111581041
1-(2-ethylbutyl)-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111891220
1-(1,3-benzodioxol-5-ylmethyl)-3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methylguanidine
CID 111581101
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111581107
1-(2-ethylbutyl)-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111891221
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 75468254
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111581103

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide (CID 111581092) is 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide is C/N=C(/NCc1cnn(-c2ccc(Cl)cc2)c1)NCC(C)C.I.
What is the InChIKey of 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is ZUAASRXGSWVHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5.HI/c1-12(2)8-19-16(18-3)20-9-13-10-21-22(11-13)15-6-4-14(17)5-7-15;/h4-7,10-12H,8-9H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide?
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 447.75 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111581092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).