(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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Related Compounds

1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
CID 4765832
1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 4076937
1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 3659554
2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone
CID 17023648
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 4534181
2-(3,5-dimethylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 4765804
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 4766168
1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 4766174
N-(hexan-2-ylideneamino)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 4350479
N-[(E)-hexan-2-ylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 9658809
2-(4-bromo-5-methyl-1H-pyrazol-1-yl)-1-[5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone
CID 17023747
1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(1H-pyrazol-1-yl)ethanone
CID 19582630

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).