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

C13H16F4N4O2 — CID 4768794

IUPAC1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
SMILESCc1cc(C)n(CCC(=O)N2N=C(C(F)F)CC2(O)C(F)F)n1
InChIInChI=1S/C13H16F4N4O2/c1-7-5-8(2)20(18-7)4-3-10(22)21-13(23,12(16)17)6-9(19-21)11(14)15/h5,11-12,23H,3-4,6H2,1-2H3
InChIKeyHJFKFKNUUOYRKQ-UHFFFAOYSA-N
MW336.29 g/mol
LogP1.70
Rot. Bonds5

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

1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one (PubChem CID 4768794) has the molecular formula C13H16F4N4O2 and a molecular weight of 336.29 g/mol. Its IUPAC name is 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
PubChem CID4768794
Molecular FormulaC13H16F4N4O2
Molecular Weight336.29 g/mol
Exact Mass336.12
IUPAC Name1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
SMILESCc1cc(C)n(CCC(=O)N2N=C(C(F)F)CC2(O)C(F)F)n1
InChIInChI=1S/C13H16F4N4O2/c1-7-5-8(2)20(18-7)4-3-10(22)21-13(23,12(16)17)6-9(19-21)11(14)15/h5,11-12,23H,3-4,6H2,1-2H3
InChIKeyHJFKFKNUUOYRKQ-UHFFFAOYSA-N
XLogP1.70
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 51.70
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-(3,5-dimethylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one (CID 4768794) is 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one is Cc1cc(C)n(CCC(=O)N2N=C(C(F)F)CC2(O)C(F)F)n1.
What is the InChIKey of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one?
The InChIKey is HJFKFKNUUOYRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F4N4O2/c1-7-5-8(2)20(18-7)4-3-10(22)21-13(23,12(16)17)6-9(19-21)11(14)15/h5,11-12,23H,3-4,6H2,1-2H3.
What are the key properties of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one?
1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one has a molecular weight of 336.29 g/mol, XLogP of 1.70, 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-(3,5-dimethylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 4768794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).