1-cyclohexyl-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]sulfonylurea

C28H28N4O3S — CID 134111037

IUPAC1-cyclohexyl-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]sulfonylurea
SMILESO=C(NC1CCCCC1)NS(=O)(=O)c1ccc(-n2nc(-c3ccccc3)cc2-c2ccccc2)cc1
InChIInChI=1S/C28H28N4O3S/c33-28(29-23-14-8-3-9-15-23)31-36(34,35)25-18-16-24(17-19-25)32-27(22-12-6-2-7-13-22)20-26(30-32)21-10-4-1-5-11-21/h1-2,4-7,10-13,16-20,23H,3,8-9,14-15H2,(H2,29,31,33)
InChIKeyBVVCIBCKKALRFI-UHFFFAOYSA-N
MW500.62 g/mol
LogP5.53
Rot. Bonds6

About 1-cyclohexyl-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]sulfonylurea

1-cyclohexyl-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]sulfonylurea (PubChem CID 134111037) has the molecular formula C28H28N4O3S and a molecular weight of 500.62 g/mol. Its IUPAC name is 1-cyclohexyl-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]sulfonylurea.

Molecular Properties

Compound Name1-cyclohexyl-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]sulfonylurea
PubChem CID134111037
Molecular FormulaC28H28N4O3S
Molecular Weight500.62 g/mol
Exact Mass500.19
IUPAC Name1-cyclohexyl-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]sulfonylurea
SMILESO=C(NC1CCCCC1)NS(=O)(=O)c1ccc(-n2nc(-c3ccccc3)cc2-c2ccccc2)cc1
InChIInChI=1S/C28H28N4O3S/c33-28(29-23-14-8-3-9-15-23)31-36(34,35)25-18-16-24(17-19-25)32-27(22-12-6-2-7-13-22)20-26(30-32)21-10-4-1-5-11-21/h1-2,4-7,10-13,16-20,23H,3,8-9,14-15H2,(H2,29,31,33)
InChIKeyBVVCIBCKKALRFI-UHFFFAOYSA-N
XLogP5.53
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]sulfonylurea?
The IUPAC name of 1-cyclohexyl-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]sulfonylurea (CID 134111037) is 1-cyclohexyl-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]sulfonylurea.
What is the SMILES notation for 1-cyclohexyl-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]sulfonylurea?
The canonical SMILES for 1-cyclohexyl-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]sulfonylurea is O=C(NC1CCCCC1)NS(=O)(=O)c1ccc(-n2nc(-c3ccccc3)cc2-c2ccccc2)cc1.
What is the InChIKey of 1-cyclohexyl-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]sulfonylurea?
The InChIKey is BVVCIBCKKALRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3S/c33-28(29-23-14-8-3-9-15-23)31-36(34,35)25-18-16-24(17-19-25)32-27(22-12-6-2-7-13-22)20-26(30-32)21-10-4-1-5-11-21/h1-2,4-7,10-13,16-20,23H,3,8-9,14-15H2,(H2,29,31,33).
What are the key properties of 1-cyclohexyl-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]sulfonylurea?
1-cyclohexyl-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]sulfonylurea has a molecular weight of 500.62 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]sulfonylurea is sourced from PubChem (CID 134111037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).