1-(1,5-dimethylpyrazol-3-yl)-3-(2-phenyl-5-propylsulfonylphenyl)urea

C21H24N4O3S — CID 158610459

IUPAC1-(1,5-dimethylpyrazol-3-yl)-3-(2-phenyl-5-propylsulfonylphenyl)urea
SMILESCCCS(=O)(=O)c1ccc(-c2ccccc2)c(NC(=O)Nc2cc(C)n(C)n2)c1
InChIInChI=1S/C21H24N4O3S/c1-4-12-29(27,28)17-10-11-18(16-8-6-5-7-9-16)19(14-17)22-21(26)23-20-13-15(2)25(3)24-20/h5-11,13-14H,4,12H2,1-3H3,(H2,22,23,24,26)
InChIKeyQMKBKXUWSMGJRT-UHFFFAOYSA-N
MW412.52 g/mol
LogP4.22
Rot. Bonds6

About 1-(1,5-dimethylpyrazol-3-yl)-3-(2-phenyl-5-propylsulfonylphenyl)urea

1-(1,5-dimethylpyrazol-3-yl)-3-(2-phenyl-5-propylsulfonylphenyl)urea (PubChem CID 158610459) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 1-(1,5-dimethylpyrazol-3-yl)-3-(2-phenyl-5-propylsulfonylphenyl)urea.

Molecular Properties

Compound Name1-(1,5-dimethylpyrazol-3-yl)-3-(2-phenyl-5-propylsulfonylphenyl)urea
PubChem CID158610459
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name1-(1,5-dimethylpyrazol-3-yl)-3-(2-phenyl-5-propylsulfonylphenyl)urea
SMILESCCCS(=O)(=O)c1ccc(-c2ccccc2)c(NC(=O)Nc2cc(C)n(C)n2)c1
InChIInChI=1S/C21H24N4O3S/c1-4-12-29(27,28)17-10-11-18(16-8-6-5-7-9-16)19(14-17)22-21(26)23-20-13-15(2)25(3)24-20/h5-11,13-14H,4,12H2,1-3H3,(H2,22,23,24,26)
InChIKeyQMKBKXUWSMGJRT-UHFFFAOYSA-N
XLogP4.22
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethylpyrazol-3-yl)-3-(2-phenyl-5-propylsulfonylphenyl)urea?
The IUPAC name of 1-(1,5-dimethylpyrazol-3-yl)-3-(2-phenyl-5-propylsulfonylphenyl)urea (CID 158610459) is 1-(1,5-dimethylpyrazol-3-yl)-3-(2-phenyl-5-propylsulfonylphenyl)urea.
What is the SMILES notation for 1-(1,5-dimethylpyrazol-3-yl)-3-(2-phenyl-5-propylsulfonylphenyl)urea?
The canonical SMILES for 1-(1,5-dimethylpyrazol-3-yl)-3-(2-phenyl-5-propylsulfonylphenyl)urea is CCCS(=O)(=O)c1ccc(-c2ccccc2)c(NC(=O)Nc2cc(C)n(C)n2)c1.
What is the InChIKey of 1-(1,5-dimethylpyrazol-3-yl)-3-(2-phenyl-5-propylsulfonylphenyl)urea?
The InChIKey is QMKBKXUWSMGJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-4-12-29(27,28)17-10-11-18(16-8-6-5-7-9-16)19(14-17)22-21(26)23-20-13-15(2)25(3)24-20/h5-11,13-14H,4,12H2,1-3H3,(H2,22,23,24,26).
What are the key properties of 1-(1,5-dimethylpyrazol-3-yl)-3-(2-phenyl-5-propylsulfonylphenyl)urea?
1-(1,5-dimethylpyrazol-3-yl)-3-(2-phenyl-5-propylsulfonylphenyl)urea has a molecular weight of 412.52 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethylpyrazol-3-yl)-3-(2-phenyl-5-propylsulfonylphenyl)urea is sourced from PubChem (CID 158610459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).