2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine

C17H24N6S — CID 111528837

IUPAC2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
SMILESC/N=C(\NCc1ccnc(-n2cccn2)c1)NC1CCC(SC)C1
InChIInChI=1S/C17H24N6S/c1-18-17(22-14-4-5-15(11-14)24-2)20-12-13-6-8-19-16(10-13)23-9-3-7-21-23/h3,6-10,14-15H,4-5,11-12H2,1-2H3,(H2,18,20,22)
InChIKeyMQISKMUUJVEIGJ-UHFFFAOYSA-N
MW344.49 g/mol
LogP2.22
Rot. Bonds5

About 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine

2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine (PubChem CID 111528837) has the molecular formula C17H24N6S and a molecular weight of 344.49 g/mol. Its IUPAC name is 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
PubChem CID111528837
Molecular FormulaC17H24N6S
Molecular Weight344.49 g/mol
Exact Mass344.18
IUPAC Name2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
SMILESC/N=C(\NCc1ccnc(-n2cccn2)c1)NC1CCC(SC)C1
InChIInChI=1S/C17H24N6S/c1-18-17(22-14-4-5-15(11-14)24-2)20-12-13-6-8-19-16(10-13)23-9-3-7-21-23/h3,6-10,14-15H,4-5,11-12H2,1-2H3,(H2,18,20,22)
InChIKeyMQISKMUUJVEIGJ-UHFFFAOYSA-N
XLogP2.22
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.49
LogP ≤ 52.22
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-cyclopentyl-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 110989663
2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530349
2-methyl-1-(3-methylbutan-2-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111000331
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111527945
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 109390538
2-methyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529133
1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529034
1-(3-cyclohexylpropyl)-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111947399
1-[(3-methoxyphenyl)methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529908
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111182113
1-(3-cyclohexylpropyl)-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111947398
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111921748

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine (CID 111528837) is 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine is C/N=C(\NCc1ccnc(-n2cccn2)c1)NC1CCC(SC)C1.
What is the InChIKey of 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine?
The InChIKey is MQISKMUUJVEIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6S/c1-18-17(22-14-4-5-15(11-14)24-2)20-12-13-6-8-19-16(10-13)23-9-3-7-21-23/h3,6-10,14-15H,4-5,11-12H2,1-2H3,(H2,18,20,22).
What are the key properties of 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine?
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine has a molecular weight of 344.49 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111528837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).