2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine

C21H31N5S — CID 111528559

IUPAC2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine
SMILESC/N=C(\NCCCc1cn(-c2ccccc2)nc1C)NC1CCC(SC)C1
InChIInChI=1S/C21H31N5S/c1-16-17(15-26(25-16)19-9-5-4-6-10-19)8-7-13-23-21(22-2)24-18-11-12-20(14-18)27-3/h4-6,9-10,15,18,20H,7-8,11-14H2,1-3H3,(H2,22,23,24)
InChIKeyPWSDCAAWKZSHLA-UHFFFAOYSA-N
MW385.58 g/mol
LogP3.56
Rot. Bonds7

About 2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine

2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine (PubChem CID 111528559) has the molecular formula C21H31N5S and a molecular weight of 385.58 g/mol. Its IUPAC name is 2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine
PubChem CID111528559
Molecular FormulaC21H31N5S
Molecular Weight385.58 g/mol
Exact Mass385.23
IUPAC Name2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine
SMILESC/N=C(\NCCCc1cn(-c2ccccc2)nc1C)NC1CCC(SC)C1
InChIInChI=1S/C21H31N5S/c1-16-17(15-26(25-16)19-9-5-4-6-10-19)8-7-13-23-21(22-2)24-18-11-12-20(14-18)27-3/h4-6,9-10,15,18,20H,7-8,11-14H2,1-3H3,(H2,22,23,24)
InChIKeyPWSDCAAWKZSHLA-UHFFFAOYSA-N
XLogP3.56
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.58
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111017857
1-benzyl-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 110953005
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529462
2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522859
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111404194
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111361270
1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528394
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-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111393481
2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851585
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-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530055

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
The IUPAC name of 2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine (CID 111528559) is 2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine.
What is the SMILES notation for 2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
The canonical SMILES for 2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine is C/N=C(\NCCCc1cn(-c2ccccc2)nc1C)NC1CCC(SC)C1.
What is the InChIKey of 2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
The InChIKey is PWSDCAAWKZSHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5S/c1-16-17(15-26(25-16)19-9-5-4-6-10-19)8-7-13-23-21(22-2)24-18-11-12-20(14-18)27-3/h4-6,9-10,15,18,20H,7-8,11-14H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine has a molecular weight of 385.58 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine is sourced from PubChem (CID 111528559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).