1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(2-hydroxypropan-2-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylurea

C22H33FN4O4S — CID 151773048

IUPAC1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(2-hydroxypropan-2-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylurea
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(C)(C)O)n(C(C)C)n1
InChIInChI=1S/C22H33FN4O4S/c1-12(2)16-9-15(23)10-17(13(3)4)20(16)24-21(28)26-32(30,31)19-11-18(22(7,8)29)27(25-19)14(5)6/h9-14,29H,1-8H3,(H2,24,26,28)
InChIKeyRSZIHFQBICZQPL-UHFFFAOYSA-N
MW468.60 g/mol
LogP4.59
Rot. Bonds7

About 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(2-hydroxypropan-2-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylurea

1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(2-hydroxypropan-2-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylurea (PubChem CID 151773048) has the molecular formula C22H33FN4O4S and a molecular weight of 468.60 g/mol. Its IUPAC name is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(2-hydroxypropan-2-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylurea.

Molecular Properties

Compound Name1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(2-hydroxypropan-2-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylurea
PubChem CID151773048
Molecular FormulaC22H33FN4O4S
Molecular Weight468.60 g/mol
Exact Mass468.22
IUPAC Name1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(2-hydroxypropan-2-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylurea
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(C)(C)O)n(C(C)C)n1
InChIInChI=1S/C22H33FN4O4S/c1-12(2)16-9-15(23)10-17(13(3)4)20(16)24-21(28)26-32(30,31)19-11-18(22(7,8)29)27(25-19)14(5)6/h9-14,29H,1-8H3,(H2,24,26,28)
InChIKeyRSZIHFQBICZQPL-UHFFFAOYSA-N
XLogP4.59
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(2-hydroxypropan-2-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylurea?
The IUPAC name of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(2-hydroxypropan-2-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylurea (CID 151773048) is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(2-hydroxypropan-2-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylurea.
What is the SMILES notation for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(2-hydroxypropan-2-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylurea?
The canonical SMILES for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(2-hydroxypropan-2-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylurea is CC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(C)(C)O)n(C(C)C)n1.
What is the InChIKey of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(2-hydroxypropan-2-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylurea?
The InChIKey is RSZIHFQBICZQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN4O4S/c1-12(2)16-9-15(23)10-17(13(3)4)20(16)24-21(28)26-32(30,31)19-11-18(22(7,8)29)27(25-19)14(5)6/h9-14,29H,1-8H3,(H2,24,26,28).
What are the key properties of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(2-hydroxypropan-2-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylurea?
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(2-hydroxypropan-2-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylurea has a molecular weight of 468.60 g/mol, XLogP of 4.59, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(2-hydroxypropan-2-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylurea is sourced from PubChem (CID 151773048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).