2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine

C20H26N6S — CID 111522859

IUPAC2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESC/N=C(/NCCCc1cn(-c2ccccc2)nc1C)NCc1ncc(C)s1
InChIInChI=1S/C20H26N6S/c1-15-12-23-19(27-15)13-24-20(21-3)22-11-7-8-17-14-26(25-16(17)2)18-9-5-4-6-10-18/h4-6,9-10,12,14H,7-8,11,13H2,1-3H3,(H2,21,22,24)
InChIKeyKOHNBLORASSUER-UHFFFAOYSA-N
MW382.54 g/mol
LogP3.24
Rot. Bonds7

About 2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine

2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine (PubChem CID 111522859) has the molecular formula C20H26N6S and a molecular weight of 382.54 g/mol. Its IUPAC name is 2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
PubChem CID111522859
Molecular FormulaC20H26N6S
Molecular Weight382.54 g/mol
Exact Mass382.19
IUPAC Name2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESC/N=C(/NCCCc1cn(-c2ccccc2)nc1C)NCc1ncc(C)s1
InChIInChI=1S/C20H26N6S/c1-15-12-23-19(27-15)13-24-20(21-3)22-11-7-8-17-14-26(25-16(17)2)18-9-5-4-6-10-18/h4-6,9-10,12,14H,7-8,11,13H2,1-3H3,(H2,21,22,24)
InChIKeyKOHNBLORASSUER-UHFFFAOYSA-N
XLogP3.24
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111534287
1-benzyl-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 110953005
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111404194
2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851585
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111361270
2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111393481
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine
CID 111200560
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111865743
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523919
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine
CID 110995945
2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528559
1-(3-indol-1-ylpropyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111516391

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine (CID 111522859) is 2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine is C/N=C(/NCCCc1cn(-c2ccccc2)nc1C)NCc1ncc(C)s1.
What is the InChIKey of 2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The InChIKey is KOHNBLORASSUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6S/c1-15-12-23-19(27-15)13-24-20(21-3)22-11-7-8-17-14-26(25-16(17)2)18-9-5-4-6-10-18/h4-6,9-10,12,14H,7-8,11,13H2,1-3H3,(H2,21,22,24).
What are the key properties of 2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine has a molecular weight of 382.54 g/mol, XLogP of 3.24, 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-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111522859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).