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

C22H31FN4O5S — CID 142588013

IUPAC1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(4-hydroxyoxan-4-yl)-1-methylpyrazol-3-yl]sulfonylurea
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C2(O)CCOCC2)n(C)n1
InChIInChI=1S/C22H31FN4O5S/c1-13(2)16-10-15(23)11-17(14(3)4)20(16)24-21(28)26-33(30,31)19-12-18(27(5)25-19)22(29)6-8-32-9-7-22/h10-14,29H,6-9H2,1-5H3,(H2,24,26,28)
InChIKeyGBHGHYPBYZCAEE-UHFFFAOYSA-N
MW482.58 g/mol
LogP3.31
Rot. Bonds6

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

1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(4-hydroxyoxan-4-yl)-1-methylpyrazol-3-yl]sulfonylurea (PubChem CID 142588013) has the molecular formula C22H31FN4O5S and a molecular weight of 482.58 g/mol. Its IUPAC name is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(4-hydroxyoxan-4-yl)-1-methylpyrazol-3-yl]sulfonylurea.

Molecular Properties

Compound Name1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(4-hydroxyoxan-4-yl)-1-methylpyrazol-3-yl]sulfonylurea
PubChem CID142588013
Molecular FormulaC22H31FN4O5S
Molecular Weight482.58 g/mol
Exact Mass482.20
IUPAC Name1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(4-hydroxyoxan-4-yl)-1-methylpyrazol-3-yl]sulfonylurea
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C2(O)CCOCC2)n(C)n1
InChIInChI=1S/C22H31FN4O5S/c1-13(2)16-10-15(23)11-17(14(3)4)20(16)24-21(28)26-33(30,31)19-12-18(27(5)25-19)22(29)6-8-32-9-7-22/h10-14,29H,6-9H2,1-5H3,(H2,24,26,28)
InChIKeyGBHGHYPBYZCAEE-UHFFFAOYSA-N
XLogP3.31
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-(4-hydroxyoxan-4-yl)-1-methylpyrazol-3-yl]sulfonylurea?
The IUPAC name of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(4-hydroxyoxan-4-yl)-1-methylpyrazol-3-yl]sulfonylurea (CID 142588013) is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(4-hydroxyoxan-4-yl)-1-methylpyrazol-3-yl]sulfonylurea.
What is the SMILES notation for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(4-hydroxyoxan-4-yl)-1-methylpyrazol-3-yl]sulfonylurea?
The canonical SMILES for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(4-hydroxyoxan-4-yl)-1-methylpyrazol-3-yl]sulfonylurea is CC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C2(O)CCOCC2)n(C)n1.
What is the InChIKey of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(4-hydroxyoxan-4-yl)-1-methylpyrazol-3-yl]sulfonylurea?
The InChIKey is GBHGHYPBYZCAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O5S/c1-13(2)16-10-15(23)11-17(14(3)4)20(16)24-21(28)26-33(30,31)19-12-18(27(5)25-19)22(29)6-8-32-9-7-22/h10-14,29H,6-9H2,1-5H3,(H2,24,26,28).
What are the key properties of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(4-hydroxyoxan-4-yl)-1-methylpyrazol-3-yl]sulfonylurea?
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(4-hydroxyoxan-4-yl)-1-methylpyrazol-3-yl]sulfonylurea has a molecular weight of 482.58 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(4-hydroxyoxan-4-yl)-1-methylpyrazol-3-yl]sulfonylurea is sourced from PubChem (CID 142588013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).