1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-phenylurea

C24H22N4O3S — CID 52951487

IUPAC1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-phenylurea
SMILESCS(=O)(=O)c1ccc(-n2nc(CNC(=O)Nc3ccccc3)cc2-c2ccccc2)cc1
InChIInChI=1S/C24H22N4O3S/c1-32(30,31)22-14-12-21(13-15-22)28-23(18-8-4-2-5-9-18)16-20(27-28)17-25-24(29)26-19-10-6-3-7-11-19/h2-16H,17H2,1H3,(H2,25,26,29)
InChIKeyXDQFITMNLDASHJ-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.26
Rot. Bonds6

About 1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-phenylurea

1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-phenylurea (PubChem CID 52951487) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-phenylurea
PubChem CID52951487
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-phenylurea
SMILESCS(=O)(=O)c1ccc(-n2nc(CNC(=O)Nc3ccccc3)cc2-c2ccccc2)cc1
InChIInChI=1S/C24H22N4O3S/c1-32(30,31)22-14-12-21(13-15-22)28-23(18-8-4-2-5-9-18)16-20(27-28)17-25-24(29)26-19-10-6-3-7-11-19/h2-16H,17H2,1H3,(H2,25,26,29)
InChIKeyXDQFITMNLDASHJ-UHFFFAOYSA-N
XLogP4.26
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-phenylurea?
The IUPAC name of 1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-phenylurea (CID 52951487) is 1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-phenylurea.
What is the SMILES notation for 1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-phenylurea?
The canonical SMILES for 1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-phenylurea is CS(=O)(=O)c1ccc(-n2nc(CNC(=O)Nc3ccccc3)cc2-c2ccccc2)cc1.
What is the InChIKey of 1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-phenylurea?
The InChIKey is XDQFITMNLDASHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-32(30,31)22-14-12-21(13-15-22)28-23(18-8-4-2-5-9-18)16-20(27-28)17-25-24(29)26-19-10-6-3-7-11-19/h2-16H,17H2,1H3,(H2,25,26,29).
What are the key properties of 1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-phenylurea?
1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-phenylurea has a molecular weight of 446.53 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-phenylurea is sourced from PubChem (CID 52951487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).