2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone

C11H9ClF6N4O2 — CID 40653162

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1N=CC[C@]1(O)C(F)(F)F
InChIInChI=1S/C11H9ClF6N4O2/c1-5-7(12)8(10(13,14)15)20-21(5)4-6(23)22-9(24,2-3-19-22)11(16,17)18/h3,24H,2,4H2,1H3/t9-/m0/s1
InChIKeyOKHTVCMPUZEEKE-VIFPVBQESA-N
MW378.66 g/mol
LogP2.33
Rot. Bonds2

About 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (PubChem CID 40653162) has the molecular formula C11H9ClF6N4O2 and a molecular weight of 378.66 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
PubChem CID40653162
Molecular FormulaC11H9ClF6N4O2
Molecular Weight378.66 g/mol
Exact Mass378.03
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1N=CC[C@]1(O)C(F)(F)F
InChIInChI=1S/C11H9ClF6N4O2/c1-5-7(12)8(10(13,14)15)20-21(5)4-6(23)22-9(24,2-3-19-22)11(16,17)18/h3,24H,2,4H2,1H3/t9-/m0/s1
InChIKeyOKHTVCMPUZEEKE-VIFPVBQESA-N
XLogP2.33
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.66
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (CID 40653162) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1N=CC[C@]1(O)C(F)(F)F.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The InChIKey is OKHTVCMPUZEEKE-VIFPVBQESA-N. The full InChI is InChI=1S/C11H9ClF6N4O2/c1-5-7(12)8(10(13,14)15)20-21(5)4-6(23)22-9(24,2-3-19-22)11(16,17)18/h3,24H,2,4H2,1H3/t9-/m0/s1.
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone has a molecular weight of 378.66 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 40653162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).