1-[2-[5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone

C36H28F12N8O2 — CID 164988833

IUPAC1-[2-[5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone
SMILESCC(=O)c1cc(F)ccc1-n1nc(C(F)(F)F)cc1Cc1cnn(CC(F)F)c1.CC(=O)c1cc(F)ccc1-n1nc(C(F)(F)F)cc1Cc1cnn(CC(F)F)c1
InChIInChI=1S/2C18H14F6N4O/c2*1-10(29)14-5-12(19)2-3-15(14)28-13(6-16(26-28)18(22,23)24)4-11-7-25-27(8-11)9-17(20)21/h2*2-3,5-8,17H,4,9H2,1H3
InChIKeyGOBYTPZIADJFBZ-UHFFFAOYSA-N
MW832.65 g/mol
LogP8.57
Rot. Bonds12

About 1-[2-[5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone

1-[2-[5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone (PubChem CID 164988833) has the molecular formula C36H28F12N8O2 and a molecular weight of 832.65 g/mol. Its IUPAC name is 1-[2-[5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[2-[5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone
PubChem CID164988833
Molecular FormulaC36H28F12N8O2
Molecular Weight832.65 g/mol
Exact Mass832.21
IUPAC Name1-[2-[5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone
SMILESCC(=O)c1cc(F)ccc1-n1nc(C(F)(F)F)cc1Cc1cnn(CC(F)F)c1.CC(=O)c1cc(F)ccc1-n1nc(C(F)(F)F)cc1Cc1cnn(CC(F)F)c1
InChIInChI=1S/2C18H14F6N4O/c2*1-10(29)14-5-12(19)2-3-15(14)28-13(6-16(26-28)18(22,23)24)4-11-7-25-27(8-11)9-17(20)21/h2*2-3,5-8,17H,4,9H2,1H3
InChIKeyGOBYTPZIADJFBZ-UHFFFAOYSA-N
XLogP8.57
TPSA105.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.65
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[4-[4-(4-Benzoyl-1-phenylpyrazole-3-carbonyl)-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone
CID 45277905
1-[4-[4-[4-Benzoyl-1-(4-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone
CID 45277906
US11891387, Example 37
CID 166034907
(e)-1-(3-(4-Fluorophenyl)-1-phenyl-1h-pyrazol-4-yl)but-2-en-1-one
CID 172636168
1-[4-[3-(3-Acetyl-1-phenylpyrazole-4-carbonyl)-5-methyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-1-phenylpyrazol-3-yl]ethanone
CID 71551956
1-[4-[3-(3-Acetyl-1-phenylpyrazole-4-carbonyl)-5-methyl-1-phenylpyrazole-4-carbonyl]-1-phenylpyrazol-3-yl]ethanone
CID 71553179
1-[4-[4-[3,4-Bis(3-acetyl-1-phenylpyrazole-4-carbonyl)-5-methylpyrazol-1-yl]benzoyl]-1-phenylpyrazol-3-yl]ethanone
CID 139236275
1-[4-[4-[3,4-Bis[3-acetyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-5-methylpyrazol-1-yl]benzoyl]-1-(4-methylphenyl)pyrazol-3-yl]ethanone
CID 139236276
1-[3-(4-Fluorophenyl)-1-phenylpyrazol-4-yl]ethanone
CID 9291952
(E)-3-(dimethylamino)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 15870546
2-(1-Methylpyrazol-3-yl)-1-[3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]phenyl]ethanone
CID 58267482
2-[3-[4-(1,5-Dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone
CID 58366470

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone?
The IUPAC name of 1-[2-[5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone (CID 164988833) is 1-[2-[5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone.
What is the SMILES notation for 1-[2-[5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone?
The canonical SMILES for 1-[2-[5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone is CC(=O)c1cc(F)ccc1-n1nc(C(F)(F)F)cc1Cc1cnn(CC(F)F)c1.CC(=O)c1cc(F)ccc1-n1nc(C(F)(F)F)cc1Cc1cnn(CC(F)F)c1.
What is the InChIKey of 1-[2-[5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone?
The InChIKey is GOBYTPZIADJFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H14F6N4O/c2*1-10(29)14-5-12(19)2-3-15(14)28-13(6-16(26-28)18(22,23)24)4-11-7-25-27(8-11)9-17(20)21/h2*2-3,5-8,17H,4,9H2,1H3.
What are the key properties of 1-[2-[5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone?
1-[2-[5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone has a molecular weight of 832.65 g/mol, XLogP of 8.57, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone is sourced from PubChem (CID 164988833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).