1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea

C19H25FN4O4S — CID 146225687

IUPAC1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cnn2c1OCCC2
InChIInChI=1S/C19H25FN4O4S/c1-11(2)14-8-13(20)9-15(12(3)4)17(14)22-19(25)23-29(26,27)16-10-21-24-6-5-7-28-18(16)24/h8-12H,5-7H2,1-4H3,(H2,22,23,25)
InChIKeyBIIRJWMJDVRDET-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.56
Rot. Bonds5

About 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea

1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea (PubChem CID 146225687) has the molecular formula C19H25FN4O4S and a molecular weight of 424.50 g/mol. Its IUPAC name is 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea
PubChem CID146225687
Molecular FormulaC19H25FN4O4S
Molecular Weight424.50 g/mol
Exact Mass424.16
IUPAC Name1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cnn2c1OCCC2
InChIInChI=1S/C19H25FN4O4S/c1-11(2)14-8-13(20)9-15(12(3)4)17(14)22-19(25)23-29(26,27)16-10-21-24-6-5-7-28-18(16)24/h8-12H,5-7H2,1-4H3,(H2,22,23,25)
InChIKeyBIIRJWMJDVRDET-UHFFFAOYSA-N
XLogP3.56
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea (CID 146225687) is 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea is CC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cnn2c1OCCC2.
What is the InChIKey of 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is BIIRJWMJDVRDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O4S/c1-11(2)14-8-13(20)9-15(12(3)4)17(14)22-19(25)23-29(26,27)16-10-21-24-6-5-7-28-18(16)24/h8-12H,5-7H2,1-4H3,(H2,22,23,25).
What are the key properties of 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea?
1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 424.50 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 146225687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).