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

C17H13ClF2N4O2 — CID 171806568

IUPAC8-(3-chloro-4,5-difluorophenyl)-7-propan-2-yl-2-prop-2-ynoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESC#CCOc1nc2c(-c3cc(F)c(F)c(Cl)c3)c(C(C)C)nn2c(=O)[nH]1
InChIInChI=1S/C17H13ClF2N4O2/c1-4-5-26-16-21-15-12(9-6-10(18)13(20)11(19)7-9)14(8(2)3)23-24(15)17(25)22-16/h1,6-8H,5H2,2-3H3,(H,21,22,25)
InChIKeyXZXADMRXPJFMHQ-UHFFFAOYSA-N
MW378.77 g/mol
LogP3.15
Rot. Bonds4

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

8-(3-chloro-4,5-difluorophenyl)-7-propan-2-yl-2-prop-2-ynoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171806568) has the molecular formula C17H13ClF2N4O2 and a molecular weight of 378.77 g/mol. Its IUPAC name is 8-(3-chloro-4,5-difluorophenyl)-7-propan-2-yl-2-prop-2-ynoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name8-(3-chloro-4,5-difluorophenyl)-7-propan-2-yl-2-prop-2-ynoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171806568
Molecular FormulaC17H13ClF2N4O2
Molecular Weight378.77 g/mol
Exact Mass378.07
IUPAC Name8-(3-chloro-4,5-difluorophenyl)-7-propan-2-yl-2-prop-2-ynoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESC#CCOc1nc2c(-c3cc(F)c(F)c(Cl)c3)c(C(C)C)nn2c(=O)[nH]1
InChIInChI=1S/C17H13ClF2N4O2/c1-4-5-26-16-21-15-12(9-6-10(18)13(20)11(19)7-9)14(8(2)3)23-24(15)17(25)22-16/h1,6-8H,5H2,2-3H3,(H,21,22,25)
InChIKeyXZXADMRXPJFMHQ-UHFFFAOYSA-N
XLogP3.15
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.77
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,1-difluoropropan-2-yloxy)-7-methyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806544
7-tert-butyl-2-ethoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806545
8-(4-chlorophenyl)-7-cyclopropyl-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806546
8-(3-chloro-4,5-difluorophenyl)-2-(2,2-difluoroethoxy)-7-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806548
8-(4-chloro-3-fluorophenyl)-2-(2,2-difluoroethoxy)-7-ethyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806570
8-(4-chlorophenyl)-7-(difluoromethyl)-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806572
8-(3-chloro-4-fluorophenyl)-7-propan-2-yl-2-prop-2-ynoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806598
8-(4-chloro-3-fluorophenyl)-7-(difluoromethyl)-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806600
8-(4-chloro-3-fluorophenyl)-7-(difluoromethyl)-2-ethoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806612
2-ethoxy-7-methyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806616
7-phenyl-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806627
7-(3,3-difluorocyclobutyl)-2-(2,2,2-trifluoroethoxy)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806653

Frequently Asked Questions

What is the IUPAC name of 8-(3-chloro-4,5-difluorophenyl)-7-propan-2-yl-2-prop-2-ynoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 8-(3-chloro-4,5-difluorophenyl)-7-propan-2-yl-2-prop-2-ynoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171806568) is 8-(3-chloro-4,5-difluorophenyl)-7-propan-2-yl-2-prop-2-ynoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 8-(3-chloro-4,5-difluorophenyl)-7-propan-2-yl-2-prop-2-ynoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 8-(3-chloro-4,5-difluorophenyl)-7-propan-2-yl-2-prop-2-ynoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is C#CCOc1nc2c(-c3cc(F)c(F)c(Cl)c3)c(C(C)C)nn2c(=O)[nH]1.
What is the InChIKey of 8-(3-chloro-4,5-difluorophenyl)-7-propan-2-yl-2-prop-2-ynoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is XZXADMRXPJFMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF2N4O2/c1-4-5-26-16-21-15-12(9-6-10(18)13(20)11(19)7-9)14(8(2)3)23-24(15)17(25)22-16/h1,6-8H,5H2,2-3H3,(H,21,22,25).
What are the key properties of 8-(3-chloro-4,5-difluorophenyl)-7-propan-2-yl-2-prop-2-ynoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
8-(3-chloro-4,5-difluorophenyl)-7-propan-2-yl-2-prop-2-ynoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 378.77 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chloro-4,5-difluorophenyl)-7-propan-2-yl-2-prop-2-ynoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171806568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).