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

C13H17N5 — CID 111081414

IUPAC1-(3-methylphenyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine
SMILESCc1cccc(N/C(N)=N/Cc2cnn(C)c2)c1
InChIInChI=1S/C13H17N5/c1-10-4-3-5-12(6-10)17-13(14)15-7-11-8-16-18(2)9-11/h3-6,8-9H,7H2,1-2H3,(H3,14,15,17)
InChIKeyNCPUFGJZWSOYFZ-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.66
Rot. Bonds3

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

1-(3-methylphenyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine (PubChem CID 111081414) has the molecular formula C13H17N5 and a molecular weight of 243.31 g/mol. Its IUPAC name is 1-(3-methylphenyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-methylphenyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine
PubChem CID111081414
Molecular FormulaC13H17N5
Molecular Weight243.31 g/mol
Exact Mass243.15
IUPAC Name1-(3-methylphenyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine
SMILESCc1cccc(N/C(N)=N/Cc2cnn(C)c2)c1
InChIInChI=1S/C13H17N5/c1-10-4-3-5-12(6-10)17-13(14)15-7-11-8-16-18(2)9-11/h3-6,8-9H,7H2,1-2H3,(H3,14,15,17)
InChIKeyNCPUFGJZWSOYFZ-UHFFFAOYSA-N
XLogP1.66
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.66
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'}

Analyze 1-(3-methylphenyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-chlorophenyl)methyl]-1-(3-methylphenyl)guanidine
CID 111024200
1-(3-methylphenyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111052104
1-(3,5-dimethylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111066854
1-(3-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111048994
2-[[4-(dimethylamino)phenyl]methyl]-1-(3-methylphenyl)guanidine
CID 111033118
1-tert-butyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 62362450
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-methylphenyl)guanidine;hydroiodide
CID 111071201
2-[(1-methylpyrazol-4-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111081485
1-(4-methylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111066873
2-[2-(1-methylpyrazol-4-yl)ethyl]-1-phenylguanidine;hydroiodide
CID 110916157
2-[2-(1-methylpyrazol-4-yl)ethyl]-1-(3-phenoxyphenyl)guanidine
CID 111599072
1-(4-methylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111066872

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-(3-methylphenyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine (CID 111081414) is 1-(3-methylphenyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-(3-methylphenyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-(3-methylphenyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine is Cc1cccc(N/C(N)=N/Cc2cnn(C)c2)c1.
What is the InChIKey of 1-(3-methylphenyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine?
The InChIKey is NCPUFGJZWSOYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5/c1-10-4-3-5-12(6-10)17-13(14)15-7-11-8-16-18(2)9-11/h3-6,8-9H,7H2,1-2H3,(H3,14,15,17).
What are the key properties of 1-(3-methylphenyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine?
1-(3-methylphenyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine has a molecular weight of 243.31 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111081414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).