[2-(difluoromethyl)pyrazol-3-yl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

C9H7F5N4O2 — CID 51428515

IUPAC[2-(difluoromethyl)pyrazol-3-yl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESO=C(c1ccnn1C(F)F)N1N=CC[C@]1(O)C(F)(F)F
InChIInChI=1S/C9H7F5N4O2/c10-7(11)17-5(1-3-15-17)6(19)18-8(20,2-4-16-18)9(12,13)14/h1,3-4,7,20H,2H2/t8-/m0/s1
InChIKeyCXSZFAOCADKCQM-QMMMGPOBSA-N
MW298.17 g/mol
LogP1.36
Rot. Bonds2

About [2-(difluoromethyl)pyrazol-3-yl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

[2-(difluoromethyl)pyrazol-3-yl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 51428515) has the molecular formula C9H7F5N4O2 and a molecular weight of 298.17 g/mol. Its IUPAC name is [2-(difluoromethyl)pyrazol-3-yl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name[2-(difluoromethyl)pyrazol-3-yl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID51428515
Molecular FormulaC9H7F5N4O2
Molecular Weight298.17 g/mol
Exact Mass298.05
IUPAC Name[2-(difluoromethyl)pyrazol-3-yl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESO=C(c1ccnn1C(F)F)N1N=CC[C@]1(O)C(F)(F)F
InChIInChI=1S/C9H7F5N4O2/c10-7(11)17-5(1-3-15-17)6(19)18-8(20,2-4-16-18)9(12,13)14/h1,3-4,7,20H,2H2/t8-/m0/s1
InChIKeyCXSZFAOCADKCQM-QMMMGPOBSA-N
XLogP1.36
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.17
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(difluoromethyl)pyrazol-3-yl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of [2-(difluoromethyl)pyrazol-3-yl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 51428515) is [2-(difluoromethyl)pyrazol-3-yl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for [2-(difluoromethyl)pyrazol-3-yl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for [2-(difluoromethyl)pyrazol-3-yl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is O=C(c1ccnn1C(F)F)N1N=CC[C@]1(O)C(F)(F)F.
What is the InChIKey of [2-(difluoromethyl)pyrazol-3-yl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is CXSZFAOCADKCQM-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H7F5N4O2/c10-7(11)17-5(1-3-15-17)6(19)18-8(20,2-4-16-18)9(12,13)14/h1,3-4,7,20H,2H2/t8-/m0/s1.
What are the key properties of [2-(difluoromethyl)pyrazol-3-yl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
[2-(difluoromethyl)pyrazol-3-yl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 298.17 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(difluoromethyl)pyrazol-3-yl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 51428515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).