1-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-3-(3-methylphenyl)urea

C19H26N4O3S — CID 24528970

IUPAC1-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)N(C)Cc2c(C)nn(C3CCS(=O)(=O)C3)c2C)c1
InChIInChI=1S/C19H26N4O3S/c1-13-6-5-7-16(10-13)20-19(24)22(4)11-18-14(2)21-23(15(18)3)17-8-9-27(25,26)12-17/h5-7,10,17H,8-9,11-12H2,1-4H3,(H,20,24)
InChIKeySWNXOKSSRZAGNW-UHFFFAOYSA-N
MW390.51 g/mol
LogP2.83
Rot. Bonds4

About 1-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-3-(3-methylphenyl)urea

1-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-3-(3-methylphenyl)urea (PubChem CID 24528970) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is 1-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-3-(3-methylphenyl)urea
PubChem CID24528970
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Name1-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)N(C)Cc2c(C)nn(C3CCS(=O)(=O)C3)c2C)c1
InChIInChI=1S/C19H26N4O3S/c1-13-6-5-7-16(10-13)20-19(24)22(4)11-18-14(2)21-23(15(18)3)17-8-9-27(25,26)12-17/h5-7,10,17H,8-9,11-12H2,1-4H3,(H,20,24)
InChIKeySWNXOKSSRZAGNW-UHFFFAOYSA-N
XLogP2.83
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N,6-dimethylpyridine-2-carboxamide
CID 43074837
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3,3-diphenylpropanamide
CID 17488246
N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-fluoro-N-methylbenzamide
CID 7671617
tert-butyl N-[4-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylcarbamoyl]phenyl]carbamate
CID 41438657
N-[(2,6-dichlorophenyl)methyl]-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 8994602
2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-(3-methylphenyl)acetamide
CID 90508186
2-(4-chlorophenyl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylacetamide
CID 9194549
2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-N-(4-fluorophenyl)acetamide
CID 8994662
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-3-indol-1-yl-N-methylpropanamide
CID 41024327
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 17411404
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(2-phenylphenoxy)acetamide
CID 41013494
4-(cyclopropylsulfamoyl)-N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide
CID 31548713

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-3-(3-methylphenyl)urea?
The IUPAC name of 1-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-3-(3-methylphenyl)urea (CID 24528970) is 1-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)N(C)Cc2c(C)nn(C3CCS(=O)(=O)C3)c2C)c1.
What is the InChIKey of 1-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-3-(3-methylphenyl)urea?
The InChIKey is SWNXOKSSRZAGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-13-6-5-7-16(10-13)20-19(24)22(4)11-18-14(2)21-23(15(18)3)17-8-9-27(25,26)12-17/h5-7,10,17H,8-9,11-12H2,1-4H3,(H,20,24).
What are the key properties of 1-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-3-(3-methylphenyl)urea?
1-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-3-(3-methylphenyl)urea has a molecular weight of 390.51 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-3-(3-methylphenyl)urea is sourced from PubChem (CID 24528970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).