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

C21H29FN4O5S — CID 142587900

IUPAC1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(3-methoxyoxetan-3-yl)-1-methylpyrazol-3-yl]sulfonylurea
SMILESCOC1(c2cc(S(=O)(=O)NC(=O)Nc3c(C(C)C)cc(F)cc3C(C)C)nn2C)COC1
InChIInChI=1S/C21H29FN4O5S/c1-12(2)15-7-14(22)8-16(13(3)4)19(15)23-20(27)25-32(28,29)18-9-17(26(5)24-18)21(30-6)10-31-11-21/h7-9,12-13H,10-11H2,1-6H3,(H2,23,25,27)
InChIKeyVIOKGKBMQQBZIZ-UHFFFAOYSA-N
MW468.55 g/mol
LogP3.19
Rot. Bonds7

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

1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(3-methoxyoxetan-3-yl)-1-methylpyrazol-3-yl]sulfonylurea (PubChem CID 142587900) has the molecular formula C21H29FN4O5S and a molecular weight of 468.55 g/mol. Its IUPAC name is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(3-methoxyoxetan-3-yl)-1-methylpyrazol-3-yl]sulfonylurea.

Molecular Properties

Compound Name1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(3-methoxyoxetan-3-yl)-1-methylpyrazol-3-yl]sulfonylurea
PubChem CID142587900
Molecular FormulaC21H29FN4O5S
Molecular Weight468.55 g/mol
Exact Mass468.18
IUPAC Name1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(3-methoxyoxetan-3-yl)-1-methylpyrazol-3-yl]sulfonylurea
SMILESCOC1(c2cc(S(=O)(=O)NC(=O)Nc3c(C(C)C)cc(F)cc3C(C)C)nn2C)COC1
InChIInChI=1S/C21H29FN4O5S/c1-12(2)15-7-14(22)8-16(13(3)4)19(15)23-20(27)25-32(28,29)18-9-17(26(5)24-18)21(30-6)10-31-11-21/h7-9,12-13H,10-11H2,1-6H3,(H2,23,25,27)
InChIKeyVIOKGKBMQQBZIZ-UHFFFAOYSA-N
XLogP3.19
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.19
H-Bond Donors ≤ 52
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-(3-methoxyoxetan-3-yl)-1-methylpyrazol-3-yl]sulfonylurea?
The IUPAC name of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(3-methoxyoxetan-3-yl)-1-methylpyrazol-3-yl]sulfonylurea (CID 142587900) is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(3-methoxyoxetan-3-yl)-1-methylpyrazol-3-yl]sulfonylurea.
What is the SMILES notation for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(3-methoxyoxetan-3-yl)-1-methylpyrazol-3-yl]sulfonylurea?
The canonical SMILES for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(3-methoxyoxetan-3-yl)-1-methylpyrazol-3-yl]sulfonylurea is COC1(c2cc(S(=O)(=O)NC(=O)Nc3c(C(C)C)cc(F)cc3C(C)C)nn2C)COC1.
What is the InChIKey of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(3-methoxyoxetan-3-yl)-1-methylpyrazol-3-yl]sulfonylurea?
The InChIKey is VIOKGKBMQQBZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O5S/c1-12(2)15-7-14(22)8-16(13(3)4)19(15)23-20(27)25-32(28,29)18-9-17(26(5)24-18)21(30-6)10-31-11-21/h7-9,12-13H,10-11H2,1-6H3,(H2,23,25,27).
What are the key properties of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(3-methoxyoxetan-3-yl)-1-methylpyrazol-3-yl]sulfonylurea?
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(3-methoxyoxetan-3-yl)-1-methylpyrazol-3-yl]sulfonylurea has a molecular weight of 468.55 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 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-(3-methoxyoxetan-3-yl)-1-methylpyrazol-3-yl]sulfonylurea is sourced from PubChem (CID 142587900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).