1-[2,6-di(propan-2-yl)phenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfonylurea

C18H23F3N4O3S — CID 122499883

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfonylurea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(F)(F)F)n(C)n1
InChIInChI=1S/C18H23F3N4O3S/c1-10(2)12-7-6-8-13(11(3)4)16(12)22-17(26)24-29(27,28)15-9-14(18(19,20)21)25(5)23-15/h6-11H,1-5H3,(H2,22,24,26)
InChIKeyXCJCGFDYWDYDHL-UHFFFAOYSA-N
MW432.47 g/mol
LogP4.20
Rot. Bonds5

About 1-[2,6-di(propan-2-yl)phenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfonylurea

1-[2,6-di(propan-2-yl)phenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfonylurea (PubChem CID 122499883) has the molecular formula C18H23F3N4O3S and a molecular weight of 432.47 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfonylurea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfonylurea
PubChem CID122499883
Molecular FormulaC18H23F3N4O3S
Molecular Weight432.47 g/mol
Exact Mass432.14
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfonylurea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(F)(F)F)n(C)n1
InChIInChI=1S/C18H23F3N4O3S/c1-10(2)12-7-6-8-13(11(3)4)16(12)22-17(26)24-29(27,28)15-9-14(18(19,20)21)25(5)23-15/h6-11H,1-5H3,(H2,22,24,26)
InChIKeyXCJCGFDYWDYDHL-UHFFFAOYSA-N
XLogP4.20
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfonylurea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfonylurea (CID 122499883) is 1-[2,6-di(propan-2-yl)phenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfonylurea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfonylurea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfonylurea is CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(F)(F)F)n(C)n1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfonylurea?
The InChIKey is XCJCGFDYWDYDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O3S/c1-10(2)12-7-6-8-13(11(3)4)16(12)22-17(26)24-29(27,28)15-9-14(18(19,20)21)25(5)23-15/h6-11H,1-5H3,(H2,22,24,26).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfonylurea?
1-[2,6-di(propan-2-yl)phenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfonylurea has a molecular weight of 432.47 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfonylurea is sourced from PubChem (CID 122499883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).