1-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]urea

C16H20N4O3S — CID 95152415

IUPAC1-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]urea
SMILESCN(C(=O)NCc1ccc(-n2cccn2)cc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H20N4O3S/c1-19(15-7-10-24(22,23)12-15)16(21)17-11-13-3-5-14(6-4-13)20-9-2-8-18-20/h2-6,8-9,15H,7,10-12H2,1H3,(H,17,21)/t15-/m1/s1
InChIKeyJLEUVRAJZNWHHV-OAHLLOKOSA-N
MW348.43 g/mol
LogP1.20
Rot. Bonds4

About 1-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]urea

1-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]urea (PubChem CID 95152415) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]urea
PubChem CID95152415
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name1-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]urea
SMILESCN(C(=O)NCc1ccc(-n2cccn2)cc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H20N4O3S/c1-19(15-7-10-24(22,23)12-15)16(21)17-11-13-3-5-14(6-4-13)20-9-2-8-18-20/h2-6,8-9,15H,7,10-12H2,1H3,(H,17,21)/t15-/m1/s1
InChIKeyJLEUVRAJZNWHHV-OAHLLOKOSA-N
XLogP1.20
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]urea with MolForge

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Related Compounds

1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 94030644
N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-pyrazol-1-ylphenyl)acetamide
CID 78884064
N-(1,1-dioxothiolan-3-yl)-N-propyl-4-pyrazol-1-ylbenzamide
CID 78798903
1-[[(1R,2R)-2-hydroxycyclopentyl]methyl]-1-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 97242726
1-[[(1S,2R)-2-hydroxycyclopentyl]methyl]-1-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 97242725
1-(1,1-dioxothiolan-3-yl)-3-[(3-fluoro-4-methylphenyl)methyl]-1-methylurea
CID 43063565
1-methyl-1-propyl-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 51100264
1,1-dioxo-N-[(4-pyrazol-1-ylphenyl)methyl]thian-4-amine
CID 43778672
1,1-dioxo-N-[(4-pyrazol-1-ylphenyl)methyl]thian-3-amine
CID 63923324
N-[(3S)-1,1-dioxothiolan-3-yl]-3-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]propanamide
CID 51949005
N-(1,1-dioxothiolan-3-yl)-2-[(4-fluorophenyl)methylamino]-N-methylacetamide
CID 108997717
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]urea
CID 166434881

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]urea?
The IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]urea (CID 95152415) is 1-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]urea.
What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]urea?
The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]urea is CN(C(=O)NCc1ccc(-n2cccn2)cc1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]urea?
The InChIKey is JLEUVRAJZNWHHV-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-19(15-7-10-24(22,23)12-15)16(21)17-11-13-3-5-14(6-4-13)20-9-2-8-18-20/h2-6,8-9,15H,7,10-12H2,1H3,(H,17,21)/t15-/m1/s1.
What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]urea?
1-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]urea has a molecular weight of 348.43 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]urea is sourced from PubChem (CID 95152415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).