[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-thiomorpholin-4-ylmethanone

C19H18F2N4O2S — CID 1259788

IUPAC[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-thiomorpholin-4-ylmethanone
SMILESCOc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCSCC4)c3n2)cc1
InChIInChI=1S/C19H18F2N4O2S/c1-27-13-4-2-12(3-5-13)15-10-16(17(20)21)25-18(23-15)14(11-22-25)19(26)24-6-8-28-9-7-24/h2-5,10-11,17H,6-9H2,1H3
InChIKeyGQQBBYVKFRESMU-UHFFFAOYSA-N
MW404.44 g/mol
LogP3.53
Rot. Bonds4

About [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-thiomorpholin-4-ylmethanone

[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-thiomorpholin-4-ylmethanone (PubChem CID 1259788) has the molecular formula C19H18F2N4O2S and a molecular weight of 404.44 g/mol. Its IUPAC name is [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-thiomorpholin-4-ylmethanone
PubChem CID1259788
Molecular FormulaC19H18F2N4O2S
Molecular Weight404.44 g/mol
Exact Mass404.11
IUPAC Name[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-thiomorpholin-4-ylmethanone
SMILESCOc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCSCC4)c3n2)cc1
InChIInChI=1S/C19H18F2N4O2S/c1-27-13-4-2-12(3-5-13)15-10-16(17(20)21)25-18(23-15)14(11-22-25)19(26)24-6-8-28-9-7-24/h2-5,10-11,17H,6-9H2,1H3
InChIKeyGQQBBYVKFRESMU-UHFFFAOYSA-N
XLogP3.53
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-thiomorpholin-4-ylmethanone (CID 1259788) is [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-thiomorpholin-4-ylmethanone is COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCSCC4)c3n2)cc1.
What is the InChIKey of [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is GQQBBYVKFRESMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O2S/c1-27-13-4-2-12(3-5-13)15-10-16(17(20)21)25-18(23-15)14(11-22-25)19(26)24-6-8-28-9-7-24/h2-5,10-11,17H,6-9H2,1H3.
What are the key properties of [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-thiomorpholin-4-ylmethanone?
[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 404.44 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 1259788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).