(2S)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one

C12H15F3N4O2 — CID 40642233

IUPAC(2S)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one
SMILESCC1=NN(C(=O)[C@H](C)n2ccc(C)n2)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C12H15F3N4O2/c1-7-4-5-18(16-7)9(3)10(20)19-11(21,12(13,14)15)6-8(2)17-19/h4-5,9,21H,6H2,1-3H3/t9-,11-/m0/s1
InChIKeyKVLFBDJSBSMJAQ-ONGXEEELSA-N
MW304.27 g/mol
LogP1.61
Rot. Bonds2

About (2S)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one

(2S)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one (PubChem CID 40642233) has the molecular formula C12H15F3N4O2 and a molecular weight of 304.27 g/mol. Its IUPAC name is (2S)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one
PubChem CID40642233
Molecular FormulaC12H15F3N4O2
Molecular Weight304.27 g/mol
Exact Mass304.11
IUPAC Name(2S)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one
SMILESCC1=NN(C(=O)[C@H](C)n2ccc(C)n2)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C12H15F3N4O2/c1-7-4-5-18(16-7)9(3)10(20)19-11(21,12(13,14)15)6-8(2)17-19/h4-5,9,21H,6H2,1-3H3/t9-,11-/m0/s1
InChIKeyKVLFBDJSBSMJAQ-ONGXEEELSA-N
XLogP1.61
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one?
The IUPAC name of (2S)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one (CID 40642233) is (2S)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for (2S)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one?
The canonical SMILES for (2S)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one is CC1=NN(C(=O)[C@H](C)n2ccc(C)n2)[C@@](O)(C(F)(F)F)C1.
What is the InChIKey of (2S)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one?
The InChIKey is KVLFBDJSBSMJAQ-ONGXEEELSA-N. The full InChI is InChI=1S/C12H15F3N4O2/c1-7-4-5-18(16-7)9(3)10(20)19-11(21,12(13,14)15)6-8(2)17-19/h4-5,9,21H,6H2,1-3H3/t9-,11-/m0/s1.
What are the key properties of (2S)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one?
(2S)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one has a molecular weight of 304.27 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 40642233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).