1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine

C14H18ClN5 — CID 111174508

IUPAC1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1cnn(C)c1)NCc1ccccc1Cl
InChIInChI=1S/C14H18ClN5/c1-16-14(17-7-11-8-19-20(2)10-11)18-9-12-5-3-4-6-13(12)15/h3-6,8,10H,7,9H2,1-2H3,(H2,16,17,18)
InChIKeyCCEFUEVUWKYAPZ-UHFFFAOYSA-N
MW291.79 g/mol
LogP1.94
Rot. Bonds4

About 1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine

1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine (PubChem CID 111174508) has the molecular formula C14H18ClN5 and a molecular weight of 291.79 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
PubChem CID111174508
Molecular FormulaC14H18ClN5
Molecular Weight291.79 g/mol
Exact Mass291.13
IUPAC Name1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1cnn(C)c1)NCc1ccccc1Cl
InChIInChI=1S/C14H18ClN5/c1-16-14(17-7-11-8-19-20(2)10-11)18-9-12-5-3-4-6-13(12)15/h3-6,8,10H,7,9H2,1-2H3,(H2,16,17,18)
InChIKeyCCEFUEVUWKYAPZ-UHFFFAOYSA-N
XLogP1.94
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.79
LogP ≤ 51.94
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-[(2-fluorophenyl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111266523
2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 75468257
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111174509
1-benzyl-3-[(2-chlorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 110953529
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111266949
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111197149
1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111174158
1-(cyclopropylmethyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111551664
1-[(2-chlorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111175141
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111174015
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111218187
1-[(2-chlorophenyl)methyl]-3-(2-cyclopropylethyl)-2-methylguanidine
CID 111604959

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine (CID 111174508) is 1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine is C/N=C(\NCc1cnn(C)c1)NCc1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine?
The InChIKey is CCEFUEVUWKYAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5/c1-16-14(17-7-11-8-19-20(2)10-11)18-9-12-5-3-4-6-13(12)15/h3-6,8,10H,7,9H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine?
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine has a molecular weight of 291.79 g/mol, XLogP of 1.94, 4 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-[(1-methylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111174508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).