1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone

C12H13BrF4N4O2 — CID 1000128

IUPAC1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1nn(CC(=O)N2N=C(C(F)F)C[C@]2(O)C(F)F)c(C)c1Br
InChIInChI=1S/C12H13BrF4N4O2/c1-5-9(13)6(2)20(18-5)4-8(22)21-12(23,11(16)17)3-7(19-21)10(14)15/h10-11,23H,3-4H2,1-2H3/t12-/m0/s1
InChIKeyUPINAZFFTDVHLJ-LBPRGKRZSA-N
MW401.16 g/mol
LogP2.07
Rot. Bonds4

About 1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone

1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone (PubChem CID 1000128) has the molecular formula C12H13BrF4N4O2 and a molecular weight of 401.16 g/mol. Its IUPAC name is 1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone
PubChem CID1000128
Molecular FormulaC12H13BrF4N4O2
Molecular Weight401.16 g/mol
Exact Mass400.02
IUPAC Name1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1nn(CC(=O)N2N=C(C(F)F)C[C@]2(O)C(F)F)c(C)c1Br
InChIInChI=1S/C12H13BrF4N4O2/c1-5-9(13)6(2)20(18-5)4-8(22)21-12(23,11(16)17)3-7(19-21)10(14)15/h10-11,23H,3-4H2,1-2H3/t12-/m0/s1
InChIKeyUPINAZFFTDVHLJ-LBPRGKRZSA-N
XLogP2.07
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.16
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone (CID 1000128) is 1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone is Cc1nn(CC(=O)N2N=C(C(F)F)C[C@]2(O)C(F)F)c(C)c1Br.
What is the InChIKey of 1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone?
The InChIKey is UPINAZFFTDVHLJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H13BrF4N4O2/c1-5-9(13)6(2)20(18-5)4-8(22)21-12(23,11(16)17)3-7(19-21)10(14)15/h10-11,23H,3-4H2,1-2H3/t12-/m0/s1.
What are the key properties of 1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone?
1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone has a molecular weight of 401.16 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone is sourced from PubChem (CID 1000128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).