1,1-dimethyl-3-[[5-(3-methylsulfanylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]urea

C14H25N5OS — CID 70768911

IUPAC1,1-dimethyl-3-[[5-(3-methylsulfanylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]urea
SMILESCSCCCN1CCn2nc(CNC(=O)N(C)C)cc2C1
InChIInChI=1S/C14H25N5OS/c1-17(2)14(20)15-10-12-9-13-11-18(5-4-8-21-3)6-7-19(13)16-12/h9H,4-8,10-11H2,1-3H3,(H,15,20)
InChIKeyLILWJXBKDVYCKW-UHFFFAOYSA-N
MW311.45 g/mol
LogP1.22
Rot. Bonds6

About 1,1-dimethyl-3-[[5-(3-methylsulfanylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]urea

1,1-dimethyl-3-[[5-(3-methylsulfanylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]urea (PubChem CID 70768911) has the molecular formula C14H25N5OS and a molecular weight of 311.45 g/mol. Its IUPAC name is 1,1-dimethyl-3-[[5-(3-methylsulfanylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[[5-(3-methylsulfanylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]urea
PubChem CID70768911
Molecular FormulaC14H25N5OS
Molecular Weight311.45 g/mol
Exact Mass311.18
IUPAC Name1,1-dimethyl-3-[[5-(3-methylsulfanylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]urea
SMILESCSCCCN1CCn2nc(CNC(=O)N(C)C)cc2C1
InChIInChI=1S/C14H25N5OS/c1-17(2)14(20)15-10-12-9-13-11-18(5-4-8-21-3)6-7-19(13)16-12/h9H,4-8,10-11H2,1-3H3,(H,15,20)
InChIKeyLILWJXBKDVYCKW-UHFFFAOYSA-N
XLogP1.22
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[[5-(3-methylsulfanylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]urea?
The IUPAC name of 1,1-dimethyl-3-[[5-(3-methylsulfanylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]urea (CID 70768911) is 1,1-dimethyl-3-[[5-(3-methylsulfanylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[[5-(3-methylsulfanylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[[5-(3-methylsulfanylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]urea is CSCCCN1CCn2nc(CNC(=O)N(C)C)cc2C1.
What is the InChIKey of 1,1-dimethyl-3-[[5-(3-methylsulfanylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]urea?
The InChIKey is LILWJXBKDVYCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5OS/c1-17(2)14(20)15-10-12-9-13-11-18(5-4-8-21-3)6-7-19(13)16-12/h9H,4-8,10-11H2,1-3H3,(H,15,20).
What are the key properties of 1,1-dimethyl-3-[[5-(3-methylsulfanylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]urea?
1,1-dimethyl-3-[[5-(3-methylsulfanylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]urea has a molecular weight of 311.45 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[[5-(3-methylsulfanylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]urea is sourced from PubChem (CID 70768911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).