1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one

C13H13F7N4O2 — CID 4768811

IUPAC1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
SMILESCc1cc(C(F)(F)F)nn1CCC(=O)N1N=C(C(F)F)CC1(O)C(F)F
InChIInChI=1S/C13H13F7N4O2/c1-6-4-8(13(18,19)20)22-23(6)3-2-9(25)24-12(26,11(16)17)5-7(21-24)10(14)15/h4,10-11,26H,2-3,5H2,1H3
InChIKeyZTYSYWIDCUTQIM-UHFFFAOYSA-N
MW390.26 g/mol
LogP2.41
Rot. Bonds5

About 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one

1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one (PubChem CID 4768811) has the molecular formula C13H13F7N4O2 and a molecular weight of 390.26 g/mol. Its IUPAC name is 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
PubChem CID4768811
Molecular FormulaC13H13F7N4O2
Molecular Weight390.26 g/mol
Exact Mass390.09
IUPAC Name1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
SMILESCc1cc(C(F)(F)F)nn1CCC(=O)N1N=C(C(F)F)CC1(O)C(F)F
InChIInChI=1S/C13H13F7N4O2/c1-6-4-8(13(18,19)20)22-23(6)3-2-9(25)24-12(26,11(16)17)5-7(21-24)10(14)15/h4,10-11,26H,2-3,5H2,1H3
InChIKeyZTYSYWIDCUTQIM-UHFFFAOYSA-N
XLogP2.41
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.26
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
The IUPAC name of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one (CID 4768811) is 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one.
What is the SMILES notation for 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
The canonical SMILES for 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one is Cc1cc(C(F)(F)F)nn1CCC(=O)N1N=C(C(F)F)CC1(O)C(F)F.
What is the InChIKey of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
The InChIKey is ZTYSYWIDCUTQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F7N4O2/c1-6-4-8(13(18,19)20)22-23(6)3-2-9(25)24-12(26,11(16)17)5-7(21-24)10(14)15/h4,10-11,26H,2-3,5H2,1H3.
What are the key properties of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one has a molecular weight of 390.26 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one is sourced from PubChem (CID 4768811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).