7-tert-butyl-2-ethoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C17H17F3N4O2 — CID 171806545

IUPAC7-tert-butyl-2-ethoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCCOc1nc2c(-c3cc(F)c(F)c(F)c3)c(C(C)(C)C)nn2c(=O)[nH]1
InChIInChI=1S/C17H17F3N4O2/c1-5-26-15-21-14-11(8-6-9(18)12(20)10(19)7-8)13(17(2,3)4)23-24(14)16(25)22-15/h6-7H,5H2,1-4H3,(H,21,22,25)
InChIKeyYRERKKDALNCXNN-UHFFFAOYSA-N
MW366.34 g/mol
LogP3.20
Rot. Bonds3

About 7-tert-butyl-2-ethoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

7-tert-butyl-2-ethoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171806545) has the molecular formula C17H17F3N4O2 and a molecular weight of 366.34 g/mol. Its IUPAC name is 7-tert-butyl-2-ethoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name7-tert-butyl-2-ethoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171806545
Molecular FormulaC17H17F3N4O2
Molecular Weight366.34 g/mol
Exact Mass366.13
IUPAC Name7-tert-butyl-2-ethoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCCOc1nc2c(-c3cc(F)c(F)c(F)c3)c(C(C)(C)C)nn2c(=O)[nH]1
InChIInChI=1S/C17H17F3N4O2/c1-5-26-15-21-14-11(8-6-9(18)12(20)10(19)7-8)13(17(2,3)4)23-24(14)16(25)22-15/h6-7H,5H2,1-4H3,(H,21,22,25)
InChIKeyYRERKKDALNCXNN-UHFFFAOYSA-N
XLogP3.20
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-8-phenyl-2,2-bis(trifluoromethyl)-2,3-dihydropyrazolo[1,5-a][1,3,5]triazin-4(1H)-one
CID 1242571
isopropyl N-[1-(3-fluorophenyl)-3-phenyl-1H-pyrazol-5-yl]carbamate
CID 71959020
7-(4-tert-butylphenyl)-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione
CID 136244554
N-[4-(1-cyclohexenyl)-1,3-dimethyl-1H-pyrazol-5-yl]-N'-(2-fluorophenyl)urea
CID 22434480
7-methyl-2,8-diphenyl-1H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 166606433
3-[4-(cyclohex-1-en-1-yl)-1,3-dimethyl-1H-pyrazol-5-yl]-1-(4-fluorophenyl)urea
CID 22434426
3-[4-(Cyclohex-1-EN-1-YL)-1,3-dimethyl-1H-pyrazol-5-YL]-1-(3-fluorophenyl)urea
CID 22434474
3-[4-(cyclohex-1-en-1-yl)-1,3-dimethyl-1H-pyrazol-5-yl]-1-(2,4-difluorophenyl)urea
CID 22434485
N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-N'-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}urea
CID 118774646
1-(4-Tert-butyl-3-fluorophenyl)-3-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]urea
CID 57685452
1-[3-(1,1-Difluoroethyl)-4-(4-fluorophenyl)-1-methylpyrazol-5-yl]-3-phenylurea
CID 58349754
(5-tert-butyl-2-p-tolyl-2H-pyrazol-3-yl)-carbamic acid 2,2,2-trifluoro-ethyl ester
CID 67410365

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2-ethoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 7-tert-butyl-2-ethoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171806545) is 7-tert-butyl-2-ethoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 7-tert-butyl-2-ethoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 7-tert-butyl-2-ethoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is CCOc1nc2c(-c3cc(F)c(F)c(F)c3)c(C(C)(C)C)nn2c(=O)[nH]1.
What is the InChIKey of 7-tert-butyl-2-ethoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is YRERKKDALNCXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2/c1-5-26-15-21-14-11(8-6-9(18)12(20)10(19)7-8)13(17(2,3)4)23-24(14)16(25)22-15/h6-7H,5H2,1-4H3,(H,21,22,25).
What are the key properties of 7-tert-butyl-2-ethoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
7-tert-butyl-2-ethoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 366.34 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2-ethoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171806545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).