(2S)-1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-chloropyrazol-1-yl)propan-1-one

C11H11ClF4N4O2 — CID 40647796

IUPAC(2S)-1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-chloropyrazol-1-yl)propan-1-one
SMILESC[C@@H](C(=O)N1N=C(C(F)F)C[C@]1(O)C(F)F)n1cc(Cl)cn1
InChIInChI=1S/C11H11ClF4N4O2/c1-5(19-4-6(12)3-17-19)9(21)20-11(22,10(15)16)2-7(18-20)8(13)14/h3-5,8,10,22H,2H2,1H3/t5-,11-/m0/s1
InChIKeyJOPHCGYVUUOZDP-DYEAUMGKSA-N
MW342.68 g/mol
LogP1.90
Rot. Bonds4

About (2S)-1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-chloropyrazol-1-yl)propan-1-one

(2S)-1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-chloropyrazol-1-yl)propan-1-one (PubChem CID 40647796) has the molecular formula C11H11ClF4N4O2 and a molecular weight of 342.68 g/mol. Its IUPAC name is (2S)-1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-chloropyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-chloropyrazol-1-yl)propan-1-one
PubChem CID40647796
Molecular FormulaC11H11ClF4N4O2
Molecular Weight342.68 g/mol
Exact Mass342.05
IUPAC Name(2S)-1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-chloropyrazol-1-yl)propan-1-one
SMILESC[C@@H](C(=O)N1N=C(C(F)F)C[C@]1(O)C(F)F)n1cc(Cl)cn1
InChIInChI=1S/C11H11ClF4N4O2/c1-5(19-4-6(12)3-17-19)9(21)20-11(22,10(15)16)2-7(18-20)8(13)14/h3-5,8,10,22H,2H2,1H3/t5-,11-/m0/s1
InChIKeyJOPHCGYVUUOZDP-DYEAUMGKSA-N
XLogP1.90
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.68
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-chloropyrazol-1-yl)propan-1-one?
The IUPAC name of (2S)-1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-chloropyrazol-1-yl)propan-1-one (CID 40647796) is (2S)-1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-chloropyrazol-1-yl)propan-1-one.
What is the SMILES notation for (2S)-1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-chloropyrazol-1-yl)propan-1-one?
The canonical SMILES for (2S)-1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-chloropyrazol-1-yl)propan-1-one is C[C@@H](C(=O)N1N=C(C(F)F)C[C@]1(O)C(F)F)n1cc(Cl)cn1.
What is the InChIKey of (2S)-1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-chloropyrazol-1-yl)propan-1-one?
The InChIKey is JOPHCGYVUUOZDP-DYEAUMGKSA-N. The full InChI is InChI=1S/C11H11ClF4N4O2/c1-5(19-4-6(12)3-17-19)9(21)20-11(22,10(15)16)2-7(18-20)8(13)14/h3-5,8,10,22H,2H2,1H3/t5-,11-/m0/s1.
What are the key properties of (2S)-1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-chloropyrazol-1-yl)propan-1-one?
(2S)-1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-chloropyrazol-1-yl)propan-1-one has a molecular weight of 342.68 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-chloropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 40647796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).