2-methyl-1-[(3-nitrophenyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C20H23IN6O2 — CID 111850539

IUPAC2-methyl-1-[(3-nitrophenyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc([N+](=O)[O-])c1)NCc1ccccc1Cn1cccn1.I
InChIInChI=1S/C20H22N6O2.HI/c1-21-20(22-13-16-6-4-9-19(12-16)26(27)28)23-14-17-7-2-3-8-18(17)15-25-11-5-10-24-25;/h2-12H,13-15H2,1H3,(H2,21,22,23);1H
InChIKeyGLTPJCSKITUXNQ-UHFFFAOYSA-N
MW506.35 g/mol
LogP3.32
Rot. Bonds7

About 2-methyl-1-[(3-nitrophenyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[(3-nitrophenyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111850539) has the molecular formula C20H23IN6O2 and a molecular weight of 506.35 g/mol. Its IUPAC name is 2-methyl-1-[(3-nitrophenyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(3-nitrophenyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111850539
Molecular FormulaC20H23IN6O2
Molecular Weight506.35 g/mol
Exact Mass506.09
IUPAC Name2-methyl-1-[(3-nitrophenyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc([N+](=O)[O-])c1)NCc1ccccc1Cn1cccn1.I
InChIInChI=1S/C20H22N6O2.HI/c1-21-20(22-13-16-6-4-9-19(12-16)26(27)28)23-14-17-7-2-3-8-18(17)15-25-11-5-10-24-25;/h2-12H,13-15H2,1H3,(H2,21,22,23);1H
InChIKeyGLTPJCSKITUXNQ-UHFFFAOYSA-N
XLogP3.32
TPSA97.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.35
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[(3-methylphenyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850782
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111250121
1-ethyl-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851028
1-ethyl-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851027
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111852125
1-benzyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 110955028
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111183196
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850870
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111845991
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111361806
1-[(2-chlorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111175141
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111395573

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-nitrophenyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(3-nitrophenyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111850539) is 2-methyl-1-[(3-nitrophenyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(3-nitrophenyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(3-nitrophenyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1cccc([N+](=O)[O-])c1)NCc1ccccc1Cn1cccn1.I.
What is the InChIKey of 2-methyl-1-[(3-nitrophenyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is GLTPJCSKITUXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2.HI/c1-21-20(22-13-16-6-4-9-19(12-16)26(27)28)23-14-17-7-2-3-8-18(17)15-25-11-5-10-24-25;/h2-12H,13-15H2,1H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-[(3-nitrophenyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-[(3-nitrophenyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 506.35 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-nitrophenyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111850539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).