2-(1,1-difluoropropan-2-yloxy)-7-methyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C15H11F5N4O2 — CID 171806544

IUPAC2-(1,1-difluoropropan-2-yloxy)-7-methyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1nn2c(=O)[nH]c(OC(C)C(F)F)nc2c1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C15H11F5N4O2/c1-5-10(7-3-8(16)11(18)9(17)4-7)13-21-14(26-6(2)12(19)20)22-15(25)24(13)23-5/h3-4,6,12H,1-2H3,(H,21,22,25)
InChIKeyYBOLTELWAOCAIQ-UHFFFAOYSA-N
MW374.27 g/mol
LogP2.84
Rot. Bonds4

About 2-(1,1-difluoropropan-2-yloxy)-7-methyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

2-(1,1-difluoropropan-2-yloxy)-7-methyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171806544) has the molecular formula C15H11F5N4O2 and a molecular weight of 374.27 g/mol. Its IUPAC name is 2-(1,1-difluoropropan-2-yloxy)-7-methyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-(1,1-difluoropropan-2-yloxy)-7-methyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171806544
Molecular FormulaC15H11F5N4O2
Molecular Weight374.27 g/mol
Exact Mass374.08
IUPAC Name2-(1,1-difluoropropan-2-yloxy)-7-methyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1nn2c(=O)[nH]c(OC(C)C(F)F)nc2c1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C15H11F5N4O2/c1-5-10(7-3-8(16)11(18)9(17)4-7)13-21-14(26-6(2)12(19)20)22-15(25)24(13)23-5/h3-4,6,12H,1-2H3,(H,21,22,25)
InChIKeyYBOLTELWAOCAIQ-UHFFFAOYSA-N
XLogP2.84
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.27
LogP ≤ 52.84
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

1-(4-Fluorophenyl)-3-[4-(4-fluorophenyl)-2-methyl-5-(trifluoromethyl)-3-pyrazolyl]urea
CID 2810695
1-(2,4-Difluorophenyl)-3-[4-(4-fluorophenyl)-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]urea
CID 2810118
1-[4-(4-Fluorophenyl)-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-phenyl-urea
CID 2810694
2-methyl-7-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 135590621
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
1-[5-Amino-3-methyl-4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]ethanone
CID 145993662
7-methyl-2,8-diphenyl-1H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 166606433
1-[3-(1,1-Difluoroethyl)-4-(4-fluorophenyl)-1-methylpyrazol-5-yl]-3-(2,4-difluorophenyl)urea
CID 58349755
2-Butyl-7-(4-fluorophenyl)-pyrazolo[1,5-a][1,3,5]-triazin-4(1H)-one
CID 136134131
3-(difluoromethyl)-1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[5,4-d]pyrimidin-6-one
CID 155094922
3-(2,4-difluorophenyl)-7-hydroxy-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 156199185

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoropropan-2-yloxy)-7-methyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 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) is 2-(1,1-difluoropropan-2-yloxy)-7-methyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-(1,1-difluoropropan-2-yloxy)-7-methyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-(1,1-difluoropropan-2-yloxy)-7-methyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is Cc1nn2c(=O)[nH]c(OC(C)C(F)F)nc2c1-c1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-(1,1-difluoropropan-2-yloxy)-7-methyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is YBOLTELWAOCAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F5N4O2/c1-5-10(7-3-8(16)11(18)9(17)4-7)13-21-14(26-6(2)12(19)20)22-15(25)24(13)23-5/h3-4,6,12H,1-2H3,(H,21,22,25).
What are the key properties of 2-(1,1-difluoropropan-2-yloxy)-7-methyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
2-(1,1-difluoropropan-2-yloxy)-7-methyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 374.27 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoropropan-2-yloxy)-7-methyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171806544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).