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

C25H30N4O3S — CID 52951486

IUPAC1-cycloheptyl-3-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]urea
SMILESCS(=O)(=O)c1ccc(-n2nc(CNC(=O)NC3CCCCCC3)cc2-c2ccccc2)cc1
InChIInChI=1S/C25H30N4O3S/c1-33(31,32)23-15-13-22(14-16-23)29-24(19-9-5-4-6-10-19)17-21(28-29)18-26-25(30)27-20-11-7-2-3-8-12-20/h4-6,9-10,13-17,20H,2-3,7-8,11-12,18H2,1H3,(H2,26,27,30)
InChIKeyBDZYAHFPSUZYRG-UHFFFAOYSA-N
MW466.61 g/mol
LogP4.46
Rot. Bonds6

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

1-cycloheptyl-3-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]urea (PubChem CID 52951486) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is 1-cycloheptyl-3-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]urea.

Molecular Properties

Compound Name1-cycloheptyl-3-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]urea
PubChem CID52951486
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Name1-cycloheptyl-3-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]urea
SMILESCS(=O)(=O)c1ccc(-n2nc(CNC(=O)NC3CCCCCC3)cc2-c2ccccc2)cc1
InChIInChI=1S/C25H30N4O3S/c1-33(31,32)23-15-13-22(14-16-23)29-24(19-9-5-4-6-10-19)17-21(28-29)18-26-25(30)27-20-11-7-2-3-8-12-20/h4-6,9-10,13-17,20H,2-3,7-8,11-12,18H2,1H3,(H2,26,27,30)
InChIKeyBDZYAHFPSUZYRG-UHFFFAOYSA-N
XLogP4.46
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-3-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]urea?
The IUPAC name of 1-cycloheptyl-3-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]urea (CID 52951486) is 1-cycloheptyl-3-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]urea.
What is the SMILES notation for 1-cycloheptyl-3-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]urea?
The canonical SMILES for 1-cycloheptyl-3-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]urea is CS(=O)(=O)c1ccc(-n2nc(CNC(=O)NC3CCCCCC3)cc2-c2ccccc2)cc1.
What is the InChIKey of 1-cycloheptyl-3-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]urea?
The InChIKey is BDZYAHFPSUZYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-33(31,32)23-15-13-22(14-16-23)29-24(19-9-5-4-6-10-19)17-21(28-29)18-26-25(30)27-20-11-7-2-3-8-12-20/h4-6,9-10,13-17,20H,2-3,7-8,11-12,18H2,1H3,(H2,26,27,30).
What are the key properties of 1-cycloheptyl-3-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]urea?
1-cycloheptyl-3-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]urea has a molecular weight of 466.61 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-3-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]urea is sourced from PubChem (CID 52951486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).