8-(3-chloro-4,5-difluorophenyl)-2-ethoxy-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C18H17ClF2N4O3 — CID 171806770

IUPAC8-(3-chloro-4,5-difluorophenyl)-2-ethoxy-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCCOc1nc2c(-c3cc(F)c(F)c(Cl)c3)c(C3CCCCO3)nn2c(=O)[nH]1
InChIInChI=1S/C18H17ClF2N4O3/c1-2-27-17-22-16-13(9-7-10(19)14(21)11(20)8-9)15(12-5-3-4-6-28-12)24-25(16)18(26)23-17/h7-8,12H,2-6H2,1H3,(H,22,23,26)
InChIKeyVUJBJYULUMYELP-UHFFFAOYSA-N
MW410.81 g/mol
LogP3.66
Rot. Bonds4

About 8-(3-chloro-4,5-difluorophenyl)-2-ethoxy-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

8-(3-chloro-4,5-difluorophenyl)-2-ethoxy-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171806770) has the molecular formula C18H17ClF2N4O3 and a molecular weight of 410.81 g/mol. Its IUPAC name is 8-(3-chloro-4,5-difluorophenyl)-2-ethoxy-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name8-(3-chloro-4,5-difluorophenyl)-2-ethoxy-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171806770
Molecular FormulaC18H17ClF2N4O3
Molecular Weight410.81 g/mol
Exact Mass410.10
IUPAC Name8-(3-chloro-4,5-difluorophenyl)-2-ethoxy-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCCOc1nc2c(-c3cc(F)c(F)c(Cl)c3)c(C3CCCCO3)nn2c(=O)[nH]1
InChIInChI=1S/C18H17ClF2N4O3/c1-2-27-17-22-16-13(9-7-10(19)14(21)11(20)8-9)15(12-5-3-4-6-28-12)24-25(16)18(26)23-17/h7-8,12H,2-6H2,1H3,(H,22,23,26)
InChIKeyVUJBJYULUMYELP-UHFFFAOYSA-N
XLogP3.66
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.81
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(3-chloro-4,5-difluorophenyl)-2-ethoxy-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 8-(3-chloro-4,5-difluorophenyl)-2-ethoxy-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171806770) is 8-(3-chloro-4,5-difluorophenyl)-2-ethoxy-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 8-(3-chloro-4,5-difluorophenyl)-2-ethoxy-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 8-(3-chloro-4,5-difluorophenyl)-2-ethoxy-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is CCOc1nc2c(-c3cc(F)c(F)c(Cl)c3)c(C3CCCCO3)nn2c(=O)[nH]1.
What is the InChIKey of 8-(3-chloro-4,5-difluorophenyl)-2-ethoxy-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is VUJBJYULUMYELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF2N4O3/c1-2-27-17-22-16-13(9-7-10(19)14(21)11(20)8-9)15(12-5-3-4-6-28-12)24-25(16)18(26)23-17/h7-8,12H,2-6H2,1H3,(H,22,23,26).
What are the key properties of 8-(3-chloro-4,5-difluorophenyl)-2-ethoxy-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
8-(3-chloro-4,5-difluorophenyl)-2-ethoxy-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 410.81 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chloro-4,5-difluorophenyl)-2-ethoxy-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171806770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).