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

C20H23ClIN5 — CID 111174158

IUPAC1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1cnn(-c2ccccc2)c1)NCc1ccccc1Cl.I
InChIInChI=1S/C20H22ClN5.HI/c1-22-20(24-14-17-7-5-6-10-19(17)21)23-12-11-16-13-25-26(15-16)18-8-3-2-4-9-18;/h2-10,13,15H,11-12,14H2,1H3,(H2,22,23,24);1H
InChIKeyDBLZPGUTUMERCN-UHFFFAOYSA-N
MW495.80 g/mol
LogP4.05
Rot. Bonds6

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

1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111174158) has the molecular formula C20H23ClIN5 and a molecular weight of 495.80 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111174158
Molecular FormulaC20H23ClIN5
Molecular Weight495.80 g/mol
Exact Mass495.07
IUPAC Name1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1cnn(-c2ccccc2)c1)NCc1ccccc1Cl.I
InChIInChI=1S/C20H22ClN5.HI/c1-22-20(24-14-17-7-5-6-10-19(17)21)23-12-11-16-13-25-26(15-16)18-8-3-2-4-9-18;/h2-10,13,15H,11-12,14H2,1H3,(H2,22,23,24);1H
InChIKeyDBLZPGUTUMERCN-UHFFFAOYSA-N
XLogP4.05
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.80
LogP ≤ 54.05
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-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111266154
2-methyl-1-(2-phenylethyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111135340
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111358391
2-methyl-1-[2-(1-phenylpyrazol-4-yl)ethyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847742
1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135298
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111581091
2-methyl-1-(4-methylpentyl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111943708
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111230357
2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-propylguanidine
CID 111227893
1-(cyclopropylmethyl)-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 111870444
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111857273
1-butyl-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111151025

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 111174158) is 1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCc1cnn(-c2ccccc2)c1)NCc1ccccc1Cl.I.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is DBLZPGUTUMERCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5.HI/c1-22-20(24-14-17-7-5-6-10-19(17)21)23-12-11-16-13-25-26(15-16)18-8-3-2-4-9-18;/h2-10,13,15H,11-12,14H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 495.80 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111174158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).