1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine

C18H21N5OS — CID 111259009

IUPAC1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
SMILESC/N=C(/NCc1ccn(-c2ccc(OC)cc2)n1)NCc1cccs1
InChIInChI=1S/C18H21N5OS/c1-19-18(21-13-17-4-3-11-25-17)20-12-14-9-10-23(22-14)15-5-7-16(24-2)8-6-15/h3-11H,12-13H2,1-2H3,(H2,19,20,21)
InChIKeyZJFMBBLRYFLHIV-UHFFFAOYSA-N
MW355.47 g/mol
LogP2.81
Rot. Bonds6

About 1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine

1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine (PubChem CID 111259009) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is 1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
PubChem CID111259009
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
SMILESC/N=C(/NCc1ccn(-c2ccc(OC)cc2)n1)NCc1cccs1
InChIInChI=1S/C18H21N5OS/c1-19-18(21-13-17-4-3-11-25-17)20-12-14-9-10-23(22-14)15-5-7-16(24-2)8-6-15/h3-11H,12-13H2,1-2H3,(H2,19,20,21)
InChIKeyZJFMBBLRYFLHIV-UHFFFAOYSA-N
XLogP2.81
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 52.81
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'}

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Related Compounds

1-(furan-2-ylmethyl)-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine
CID 75493916
1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227214
1-[(2-methoxyphenyl)methyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111217042
1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420771
1-[(3-fluorophenyl)methyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111877072
1-(3-ethoxypropyl)-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine
CID 111223721
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine
CID 111270685
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine
CID 111304485
1-(3-ethoxy-4-methylpentyl)-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111717579
1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318084
tert-butyl N-[3-[[N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886780
1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111516677

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine (CID 111259009) is 1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine is C/N=C(/NCc1ccn(-c2ccc(OC)cc2)n1)NCc1cccs1.
What is the InChIKey of 1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine?
The InChIKey is ZJFMBBLRYFLHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-19-18(21-13-17-4-3-11-25-17)20-12-14-9-10-23(22-14)15-5-7-16(24-2)8-6-15/h3-11H,12-13H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine?
1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine has a molecular weight of 355.47 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111259009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).