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

C28H32N4O3S — CID 52951485

IUPAC1-(1-adamantyl)-3-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]urea
SMILESCS(=O)(=O)c1ccc(-n2nc(CNC(=O)NC34CC5CC(CC(C5)C3)C4)cc2-c2ccccc2)cc1
InChIInChI=1S/C28H32N4O3S/c1-36(34,35)25-9-7-24(8-10-25)32-26(22-5-3-2-4-6-22)14-23(31-32)18-29-27(33)30-28-15-19-11-20(16-28)13-21(12-19)17-28/h2-10,14,19-21H,11-13,15-18H2,1H3,(H2,29,30,33)
InChIKeyBEOYZUSHFBUFIB-UHFFFAOYSA-N
MW504.66 g/mol
LogP4.71
Rot. Bonds6

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

1-(1-adamantyl)-3-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]urea (PubChem CID 52951485) has the molecular formula C28H32N4O3S and a molecular weight of 504.66 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]urea
PubChem CID52951485
Molecular FormulaC28H32N4O3S
Molecular Weight504.66 g/mol
Exact Mass504.22
IUPAC Name1-(1-adamantyl)-3-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]urea
SMILESCS(=O)(=O)c1ccc(-n2nc(CNC(=O)NC34CC5CC(CC(C5)C3)C4)cc2-c2ccccc2)cc1
InChIInChI=1S/C28H32N4O3S/c1-36(34,35)25-9-7-24(8-10-25)32-26(22-5-3-2-4-6-22)14-23(31-32)18-29-27(33)30-28-15-19-11-20(16-28)13-21(12-19)17-28/h2-10,14,19-21H,11-13,15-18H2,1H3,(H2,29,30,33)
InChIKeyBEOYZUSHFBUFIB-UHFFFAOYSA-N
XLogP4.71
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(1-adamantyl)-3-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-{5-Phenyl-3-[3-(3-phenyl-ureido)-propyl]-pyrazol-1-yl}-benzenesulfonamide
CID 52951863
4-{3-[3-(3-Adamantan-1-yl-ureido)-propyl]-5-phenyl-pyrazol-1-yl}-benzenesulfonamide
CID 52951864
4-{3-[3-(3-Cycloheptyl-ureido)-propyl]-5-phenyl-pyrazol-1-yl}-benzenesulfonamide
CID 52951865
4-(5-Phenyl-3-{2-[3-(3-trifluoromethyl-phenyl)-ureido]-ethyl}-pyrazol-1-yl)-benzenesulfonamide
CID 52951275
1-Cycloheptyl-3-[1-(4-methanesulfonyl-phenyl)-5-phenyl-1Hpyrazol-3-ylmethyl]-urea
CID 52951486
1-[1-(4-Methanesulfonyl-phenyl)-5-phenyl-1H-pyrazol-3-ylmethyl]-3-phenyl-urea
CID 52951487
1-[1-(4-Methanesulfonyl-phenyl)-5-phenyl-1H-pyrazol-3-ylmethyl]-3-(4-trifluoromethyl-phenyl)-urea
CID 52951489
1-[1-(4-Methanesulfonyl-phenyl)-5-phenyl-1H-pyrazol-3-ylmethyl]-3-(3-trifluoromethyl-phenyl)-urea
CID 52951612
4-{5-Phenyl-3-[3-(3-trifluoromethyl-phenyl)-ureidomethyl]-pyrazol-1-yl}-benzenesulfonamide
CID 52951613
1-[5-tert-Butyl-1-(4-methanesulfonyl-phenyl)-1H-pyrazol-3-ylmethyl]-3-(3-trifluoromethyl-phenyl)-urea
CID 52951614
1-{3-[1-(4-Methanesulfonyl-phenyl)-5-phenyl-1H-pyrazol-3-yl]-propyl}-3-(3-trifluoromethyl-phenyl)-urea
CID 52951734
4-(5-Phenyl-3-{3-[3-(3-trifluoromethyl-phenyl)-ureido]-propyl}-pyrazol-1-yl)-benzenesulfonamide
CID 52951735

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]urea (CID 52951485) is 1-(1-adamantyl)-3-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]urea is CS(=O)(=O)c1ccc(-n2nc(CNC(=O)NC34CC5CC(CC(C5)C3)C4)cc2-c2ccccc2)cc1.
What is the InChIKey of 1-(1-adamantyl)-3-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]urea?
The InChIKey is BEOYZUSHFBUFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3S/c1-36(34,35)25-9-7-24(8-10-25)32-26(22-5-3-2-4-6-22)14-23(31-32)18-29-27(33)30-28-15-19-11-20(16-28)13-21(12-19)17-28/h2-10,14,19-21H,11-13,15-18H2,1H3,(H2,29,30,33).
What are the key properties of 1-(1-adamantyl)-3-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]urea?
1-(1-adamantyl)-3-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]urea has a molecular weight of 504.66 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]urea is sourced from PubChem (CID 52951485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).