[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone

C16H14F8N2O3 — CID 40737946

IUPAC[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone
SMILESO=C(c1cccc(COCC(F)(F)C(F)F)c1)N1N=C(C(F)F)C[C@]1(O)C(F)F
InChIInChI=1S/C16H14F8N2O3/c17-11(18)10-5-16(28,14(21)22)26(25-10)12(27)9-3-1-2-8(4-9)6-29-7-15(23,24)13(19)20/h1-4,11,13-14,28H,5-7H2/t16-/m0/s1
InChIKeyLBFIQKSXKXZWBE-INIZCTEOSA-N
MW434.28 g/mol
LogP3.52
Rot. Bonds8

About [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone

[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone (PubChem CID 40737946) has the molecular formula C16H14F8N2O3 and a molecular weight of 434.28 g/mol. Its IUPAC name is [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone.

Molecular Properties

Compound Name[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone
PubChem CID40737946
Molecular FormulaC16H14F8N2O3
Molecular Weight434.28 g/mol
Exact Mass434.09
IUPAC Name[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone
SMILESO=C(c1cccc(COCC(F)(F)C(F)F)c1)N1N=C(C(F)F)C[C@]1(O)C(F)F
InChIInChI=1S/C16H14F8N2O3/c17-11(18)10-5-16(28,14(21)22)26(25-10)12(27)9-3-1-2-8(4-9)6-29-7-15(23,24)13(19)20/h1-4,11,13-14,28H,5-7H2/t16-/m0/s1
InChIKeyLBFIQKSXKXZWBE-INIZCTEOSA-N
XLogP3.52
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.28
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone?
The IUPAC name of [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone (CID 40737946) is [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone.
What is the SMILES notation for [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone?
The canonical SMILES for [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone is O=C(c1cccc(COCC(F)(F)C(F)F)c1)N1N=C(C(F)F)C[C@]1(O)C(F)F.
What is the InChIKey of [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone?
The InChIKey is LBFIQKSXKXZWBE-INIZCTEOSA-N. The full InChI is InChI=1S/C16H14F8N2O3/c17-11(18)10-5-16(28,14(21)22)26(25-10)12(27)9-3-1-2-8(4-9)6-29-7-15(23,24)13(19)20/h1-4,11,13-14,28H,5-7H2/t16-/m0/s1.
What are the key properties of [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone?
[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone has a molecular weight of 434.28 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone is sourced from PubChem (CID 40737946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).