1-(1-adamantyl)-3-[3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]urea

C29H35N5O3S — CID 52951864

IUPAC1-(1-adamantyl)-3-[3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]urea
SMILESNS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)NC34CC5CC(CC(C5)C3)C4)cc2-c2ccccc2)cc1
InChIInChI=1S/C29H35N5O3S/c30-38(36,37)26-10-8-25(9-11-26)34-27(23-5-2-1-3-6-23)16-24(33-34)7-4-12-31-28(35)32-29-17-20-13-21(18-29)15-22(14-20)19-29/h1-3,5-6,8-11,16,20-22H,4,7,12-15,17-19H2,(H2,30,36,37)(H2,31,32,35)
InChIKeySNQCXPUFKABVNR-UHFFFAOYSA-N
MW533.70 g/mol
LogP4.39
Rot. Bonds8

About 1-(1-adamantyl)-3-[3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]urea

1-(1-adamantyl)-3-[3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]urea (PubChem CID 52951864) has the molecular formula C29H35N5O3S and a molecular weight of 533.70 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]urea
PubChem CID52951864
Molecular FormulaC29H35N5O3S
Molecular Weight533.70 g/mol
Exact Mass533.25
IUPAC Name1-(1-adamantyl)-3-[3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]urea
SMILESNS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)NC34CC5CC(CC(C5)C3)C4)cc2-c2ccccc2)cc1
InChIInChI=1S/C29H35N5O3S/c30-38(36,37)26-10-8-25(9-11-26)34-27(23-5-2-1-3-6-23)16-24(33-34)7-4-12-31-28(35)32-29-17-20-13-21(18-29)15-22(14-20)19-29/h1-3,5-6,8-11,16,20-22H,4,7,12-15,17-19H2,(H2,30,36,37)(H2,31,32,35)
InChIKeySNQCXPUFKABVNR-UHFFFAOYSA-N
XLogP4.39
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.70
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]urea (CID 52951864) is 1-(1-adamantyl)-3-[3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]urea is NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)NC34CC5CC(CC(C5)C3)C4)cc2-c2ccccc2)cc1.
What is the InChIKey of 1-(1-adamantyl)-3-[3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]urea?
The InChIKey is SNQCXPUFKABVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3S/c30-38(36,37)26-10-8-25(9-11-26)34-27(23-5-2-1-3-6-23)16-24(33-34)7-4-12-31-28(35)32-29-17-20-13-21(18-29)15-22(14-20)19-29/h1-3,5-6,8-11,16,20-22H,4,7,12-15,17-19H2,(H2,30,36,37)(H2,31,32,35).
What are the key properties of 1-(1-adamantyl)-3-[3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]urea?
1-(1-adamantyl)-3-[3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]urea has a molecular weight of 533.70 g/mol, XLogP of 4.39, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]urea is sourced from PubChem (CID 52951864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).