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

C18H25N5OS — CID 70706410

IUPAC1,1-dimethyl-3-[[5-[(2-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]urea
SMILESCSc1ccccc1CN1CCn2nc(CNC(=O)N(C)C)cc2C1
InChIInChI=1S/C18H25N5OS/c1-21(2)18(24)19-11-15-10-16-13-22(8-9-23(16)20-15)12-14-6-4-5-7-17(14)25-3/h4-7,10H,8-9,11-13H2,1-3H3,(H,19,24)
InChIKeySLVLTWRRAGSLRP-UHFFFAOYSA-N
MW359.50 g/mol
LogP2.39
Rot. Bonds5

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

1,1-dimethyl-3-[[5-[(2-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]urea (PubChem CID 70706410) has the molecular formula C18H25N5OS and a molecular weight of 359.50 g/mol. Its IUPAC name is 1,1-dimethyl-3-[[5-[(2-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[[5-[(2-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]urea
PubChem CID70706410
Molecular FormulaC18H25N5OS
Molecular Weight359.50 g/mol
Exact Mass359.18
IUPAC Name1,1-dimethyl-3-[[5-[(2-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]urea
SMILESCSc1ccccc1CN1CCn2nc(CNC(=O)N(C)C)cc2C1
InChIInChI=1S/C18H25N5OS/c1-21(2)18(24)19-11-15-10-16-13-22(8-9-23(16)20-15)12-14-6-4-5-7-17(14)25-3/h4-7,10H,8-9,11-13H2,1-3H3,(H,19,24)
InChIKeySLVLTWRRAGSLRP-UHFFFAOYSA-N
XLogP2.39
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[[5-[(2-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]urea?
The IUPAC name of 1,1-dimethyl-3-[[5-[(2-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]urea (CID 70706410) is 1,1-dimethyl-3-[[5-[(2-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[[5-[(2-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[[5-[(2-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]urea is CSc1ccccc1CN1CCn2nc(CNC(=O)N(C)C)cc2C1.
What is the InChIKey of 1,1-dimethyl-3-[[5-[(2-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]urea?
The InChIKey is SLVLTWRRAGSLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OS/c1-21(2)18(24)19-11-15-10-16-13-22(8-9-23(16)20-15)12-14-6-4-5-7-17(14)25-3/h4-7,10H,8-9,11-13H2,1-3H3,(H,19,24).
What are the key properties of 1,1-dimethyl-3-[[5-[(2-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]urea?
1,1-dimethyl-3-[[5-[(2-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]urea has a molecular weight of 359.50 g/mol, XLogP of 2.39, 5 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-[(2-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]urea is sourced from PubChem (CID 70706410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).