1-[(2-chlorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

C20H22ClN5 — CID 111175141

IUPAC1-[(2-chlorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccccc1Cl)NCc1ccccc1Cn1cccn1
InChIInChI=1S/C20H22ClN5/c1-22-20(24-14-17-8-4-5-10-19(17)21)23-13-16-7-2-3-9-18(16)15-26-12-6-11-25-26/h2-12H,13-15H2,1H3,(H2,22,23,24)
InChIKeyBBHVSFFTZJEHSB-UHFFFAOYSA-N
MW367.88 g/mol
LogP3.45
Rot. Bonds6

About 1-[(2-chlorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

1-[(2-chlorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111175141) has the molecular formula C20H22ClN5 and a molecular weight of 367.88 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111175141
Molecular FormulaC20H22ClN5
Molecular Weight367.88 g/mol
Exact Mass367.16
IUPAC Name1-[(2-chlorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccccc1Cl)NCc1ccccc1Cn1cccn1
InChIInChI=1S/C20H22ClN5/c1-22-20(24-14-17-8-4-5-10-19(17)21)23-13-16-7-2-3-9-18(16)15-26-12-6-11-25-26/h2-12H,13-15H2,1H3,(H2,22,23,24)
InChIKeyBBHVSFFTZJEHSB-UHFFFAOYSA-N
XLogP3.45
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 53.45
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'}

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Related Compounds

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
2-methyl-1-propan-2-yl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111126243
2-methyl-1-(3-methylbutyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 110979205
2-methyl-1-[[2-(propoxymethyl)phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851581
2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111852167
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851669
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111183196
2-methyl-1-[(3-methylphenyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850782
1-[2-(diethylamino)propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851182
2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851616
1-[3-(diethylamino)propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111850547

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111175141) is 1-[(2-chlorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is C/N=C(\NCc1ccccc1Cl)NCc1ccccc1Cn1cccn1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is BBHVSFFTZJEHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5/c1-22-20(24-14-17-8-4-5-10-19(17)21)23-13-16-7-2-3-9-18(16)15-26-12-6-11-25-26/h2-12H,13-15H2,1H3,(H2,22,23,24).
What are the key properties of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
1-[(2-chlorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 367.88 g/mol, XLogP of 3.45, 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-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111175141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).