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

C18H26F2N6O4S — CID 153395839

IUPAC1-[1-(2,2-difluoroethyl)-3,5-di(propan-2-yl)pyrazol-4-yl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea
SMILESCC(C)c1nn(CC(F)F)c(C(C)C)c1NC(=O)NS(=O)(=O)c1cnn2c1OCCC2
InChIInChI=1S/C18H26F2N6O4S/c1-10(2)14-15(16(11(3)4)26(23-14)9-13(19)20)22-18(27)24-31(28,29)12-8-21-25-6-5-7-30-17(12)25/h8,10-11,13H,5-7,9H2,1-4H3,(H2,22,24,27)
InChIKeyIULOWLMUZYHUHI-UHFFFAOYSA-N
MW460.51 g/mol
LogP2.88
Rot. Bonds7

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

1-[1-(2,2-difluoroethyl)-3,5-di(propan-2-yl)pyrazol-4-yl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea (PubChem CID 153395839) has the molecular formula C18H26F2N6O4S and a molecular weight of 460.51 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)-3,5-di(propan-2-yl)pyrazol-4-yl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)-3,5-di(propan-2-yl)pyrazol-4-yl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea
PubChem CID153395839
Molecular FormulaC18H26F2N6O4S
Molecular Weight460.51 g/mol
Exact Mass460.17
IUPAC Name1-[1-(2,2-difluoroethyl)-3,5-di(propan-2-yl)pyrazol-4-yl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea
SMILESCC(C)c1nn(CC(F)F)c(C(C)C)c1NC(=O)NS(=O)(=O)c1cnn2c1OCCC2
InChIInChI=1S/C18H26F2N6O4S/c1-10(2)14-15(16(11(3)4)26(23-14)9-13(19)20)22-18(27)24-31(28,29)12-8-21-25-6-5-7-30-17(12)25/h8,10-11,13H,5-7,9H2,1-4H3,(H2,22,24,27)
InChIKeyIULOWLMUZYHUHI-UHFFFAOYSA-N
XLogP2.88
TPSA120.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)-3,5-di(propan-2-yl)pyrazol-4-yl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea?
The IUPAC name of 1-[1-(2,2-difluoroethyl)-3,5-di(propan-2-yl)pyrazol-4-yl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea (CID 153395839) is 1-[1-(2,2-difluoroethyl)-3,5-di(propan-2-yl)pyrazol-4-yl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)-3,5-di(propan-2-yl)pyrazol-4-yl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)-3,5-di(propan-2-yl)pyrazol-4-yl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea is CC(C)c1nn(CC(F)F)c(C(C)C)c1NC(=O)NS(=O)(=O)c1cnn2c1OCCC2.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)-3,5-di(propan-2-yl)pyrazol-4-yl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea?
The InChIKey is IULOWLMUZYHUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N6O4S/c1-10(2)14-15(16(11(3)4)26(23-14)9-13(19)20)22-18(27)24-31(28,29)12-8-21-25-6-5-7-30-17(12)25/h8,10-11,13H,5-7,9H2,1-4H3,(H2,22,24,27).
What are the key properties of 1-[1-(2,2-difluoroethyl)-3,5-di(propan-2-yl)pyrazol-4-yl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea?
1-[1-(2,2-difluoroethyl)-3,5-di(propan-2-yl)pyrazol-4-yl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea has a molecular weight of 460.51 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoroethyl)-3,5-di(propan-2-yl)pyrazol-4-yl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea is sourced from PubChem (CID 153395839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).