2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one

C17H10ClF2N5O2 — CID 71620794

IUPAC2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2cc(-c3ccon3)n(Cc3cccc(Cl)c3F)n2)ncc1F
InChIInChI=1S/C17H10ClF2N5O2/c18-10-3-1-2-9(15(10)20)8-25-14(12-4-5-27-24-12)6-13(23-25)16-21-7-11(19)17(26)22-16/h1-7H,8H2,(H,21,22,26)
InChIKeyCZQLBQGCAVFYDE-UHFFFAOYSA-N
MW389.75 g/mol
LogP3.27
Rot. Bonds4

About 2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one

2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one (PubChem CID 71620794) has the molecular formula C17H10ClF2N5O2 and a molecular weight of 389.75 g/mol. Its IUPAC name is 2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one
PubChem CID71620794
Molecular FormulaC17H10ClF2N5O2
Molecular Weight389.75 g/mol
Exact Mass389.05
IUPAC Name2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2cc(-c3ccon3)n(Cc3cccc(Cl)c3F)n2)ncc1F
InChIInChI=1S/C17H10ClF2N5O2/c18-10-3-1-2-9(15(10)20)8-25-14(12-4-5-27-24-12)6-13(23-25)16-21-7-11(19)17(26)22-16/h1-7H,8H2,(H,21,22,26)
InChIKeyCZQLBQGCAVFYDE-UHFFFAOYSA-N
XLogP3.27
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.75
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one?
The IUPAC name of 2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one (CID 71620794) is 2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one?
The canonical SMILES for 2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one is O=c1[nH]c(-c2cc(-c3ccon3)n(Cc3cccc(Cl)c3F)n2)ncc1F.
What is the InChIKey of 2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one?
The InChIKey is CZQLBQGCAVFYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF2N5O2/c18-10-3-1-2-9(15(10)20)8-25-14(12-4-5-27-24-12)6-13(23-25)16-21-7-11(19)17(26)22-16/h1-7H,8H2,(H,21,22,26).
What are the key properties of 2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one?
2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one has a molecular weight of 389.75 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one is sourced from PubChem (CID 71620794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).