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

C18H25N5OS — CID 70719656

IUPAC1,1-dimethyl-3-[[5-[(4-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]urea
SMILESCSc1ccc(CN2CCn3nc(CNC(=O)N(C)C)cc3C2)cc1
InChIInChI=1S/C18H25N5OS/c1-21(2)18(24)19-11-15-10-16-13-22(8-9-23(16)20-15)12-14-4-6-17(25-3)7-5-14/h4-7,10H,8-9,11-13H2,1-3H3,(H,19,24)
InChIKeyNHASRQCEVSFNSB-UHFFFAOYSA-N
MW359.50 g/mol
LogP2.39
Rot. Bonds5

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

1,1-dimethyl-3-[[5-[(4-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]urea (PubChem CID 70719656) has the molecular formula C18H25N5OS and a molecular weight of 359.50 g/mol. Its IUPAC name is 1,1-dimethyl-3-[[5-[(4-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[[5-[(4-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]urea
PubChem CID70719656
Molecular FormulaC18H25N5OS
Molecular Weight359.50 g/mol
Exact Mass359.18
IUPAC Name1,1-dimethyl-3-[[5-[(4-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]urea
SMILESCSc1ccc(CN2CCn3nc(CNC(=O)N(C)C)cc3C2)cc1
InChIInChI=1S/C18H25N5OS/c1-21(2)18(24)19-11-15-10-16-13-22(8-9-23(16)20-15)12-14-4-6-17(25-3)7-5-14/h4-7,10H,8-9,11-13H2,1-3H3,(H,19,24)
InChIKeyNHASRQCEVSFNSB-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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Related Compounds

1,1-dimethyl-3-[[5-[(4-methylsulfanylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea
CID 70777702
3-[[5-[(4-chloro-3-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-1,1-dimethylurea
CID 70778620
1,1-dimethyl-3-[[5-[(3-methylsulfanylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea
CID 70774205
3-[[5-[(2-ethylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-1,1-dimethylurea
CID 70774635
3-[[5-[[6-(dimethylamino)-3-pyridinyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea
CID 70737930
1,1-dimethyl-3-[[5-[(1-methylindol-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]urea
CID 70760444
3-[[5-[(1,4-dimethylpiperidin-4-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-1,1-dimethylurea
CID 70783814
N-[[5-[(4-cyanophenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]propanamide
CID 118787439
1,1-dimethyl-3-[[5-[(5-propylfuran-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea
CID 70720932
N-[[5-[[4-(2-hydroxyethoxy)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]acetamide
CID 70766017
N-[[5-[[4-(difluoromethoxy)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]acetamide
CID 70745275
N-[[5-[(4-propoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]acetamide
CID 70769683

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[[5-[(4-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]urea?
The IUPAC name of 1,1-dimethyl-3-[[5-[(4-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]urea (CID 70719656) is 1,1-dimethyl-3-[[5-[(4-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-[(4-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[[5-[(4-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]urea is CSc1ccc(CN2CCn3nc(CNC(=O)N(C)C)cc3C2)cc1.
What is the InChIKey of 1,1-dimethyl-3-[[5-[(4-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]urea?
The InChIKey is NHASRQCEVSFNSB-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)12-14-4-6-17(25-3)7-5-14/h4-7,10H,8-9,11-13H2,1-3H3,(H,19,24).
What are the key properties of 1,1-dimethyl-3-[[5-[(4-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]urea?
1,1-dimethyl-3-[[5-[(4-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-[(4-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]urea is sourced from PubChem (CID 70719656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).