[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methylpyrazol-4-yl)methanone

C9H9F3N4O2 — CID 40646463

IUPAC[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2N=CC[C@]2(O)C(F)(F)F)cn1
InChIInChI=1S/C9H9F3N4O2/c1-15-5-6(4-14-15)7(17)16-8(18,2-3-13-16)9(10,11)12/h3-5,18H,2H2,1H3/t8-/m0/s1
InChIKeyHYMNSINAMNORHY-QMMMGPOBSA-N
MW262.19 g/mol
LogP0.50
Rot. Bonds1

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

[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methylpyrazol-4-yl)methanone (PubChem CID 40646463) has the molecular formula C9H9F3N4O2 and a molecular weight of 262.19 g/mol. Its IUPAC name is [(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methylpyrazol-4-yl)methanone
PubChem CID40646463
Molecular FormulaC9H9F3N4O2
Molecular Weight262.19 g/mol
Exact Mass262.07
IUPAC Name[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2N=CC[C@]2(O)C(F)(F)F)cn1
InChIInChI=1S/C9H9F3N4O2/c1-15-5-6(4-14-15)7(17)16-8(18,2-3-13-16)9(10,11)12/h3-5,18H,2H2,1H3/t8-/m0/s1
InChIKeyHYMNSINAMNORHY-QMMMGPOBSA-N
XLogP0.50
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.19
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4,5-dihydro-1H-pyrazol-1-yl]-2-(4-methyl-1H-pyrazol-1-yl)ethanone
CID 19575281
[5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl](1-methyl-1H-pyrazol-4-yl)methanone
CID 19583899
1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(4-methyl-1H-pyrazol-1-yl)ethanone
CID 17020394
N-(2-Fluoroethyl)-N,1-dimethyl-1H-pyrazole-4-carboxamide
CID 58446960
1-[3,3,3-Trifluoro-2-[(2-fluoroethylamino)methyl]-2-hydroxypropyl]pyrazole-4-carboxamide
CID 149884460
[(E)-3-fluoro-2-[[4-(methylcarbamoyl)pyrazol-1-yl]methyl]prop-2-enyl]carbamic acid
CID 154983834
[3-Fluoro-2-[[4-(methylcarbamoyl)pyrazol-1-yl]methyl]prop-2-enyl]carbamic acid
CID 154983836
1-(1,1,1-Trifluoropropan-2-yl)pyrazole-4-carboxamide
CID 160918685
N-methoxy-N-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
CID 162520627
1-(difluoromethyl)-N-propan-2-ylpyrazole-4-carboxamide
CID 164554366
N-butan-2-yl-1-(difluoromethyl)pyrazole-4-carboxamide
CID 164554439
1-(2,2,2-Trifluoroacetyl)pyrazole-4-carboxamide
CID 164945772

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of [(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methylpyrazol-4-yl)methanone (CID 40646463) is [(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for [(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methylpyrazol-4-yl)methanone is Cn1cc(C(=O)N2N=CC[C@]2(O)C(F)(F)F)cn1.
What is the InChIKey of [(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methylpyrazol-4-yl)methanone?
The InChIKey is HYMNSINAMNORHY-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H9F3N4O2/c1-15-5-6(4-14-15)7(17)16-8(18,2-3-13-16)9(10,11)12/h3-5,18H,2H2,1H3/t8-/m0/s1.
What are the key properties of [(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methylpyrazol-4-yl)methanone?
[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methylpyrazol-4-yl)methanone has a molecular weight of 262.19 g/mol, XLogP of 0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 40646463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).