[(5R)-5-hydroxy-3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4H-pyrazol-1-yl]-phenylmethanone

C13H11F5N2O2 — CID 126009084

IUPAC[(5R)-5-hydroxy-3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4H-pyrazol-1-yl]-phenylmethanone
SMILESCC1=NN(C(=O)c2ccccc2)[C@](O)(C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C13H11F5N2O2/c1-8-7-11(22,12(14,15)13(16,17)18)20(19-8)10(21)9-5-3-2-4-6-9/h2-6,22H,7H2,1H3/t11-/m1/s1
InChIKeyNRHNSQQAANNIGB-LLVKDONJSA-N
MW322.23 g/mol
LogP2.79
Rot. Bonds2

About [(5R)-5-hydroxy-3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4H-pyrazol-1-yl]-phenylmethanone

[(5R)-5-hydroxy-3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4H-pyrazol-1-yl]-phenylmethanone (PubChem CID 126009084) has the molecular formula C13H11F5N2O2 and a molecular weight of 322.23 g/mol. Its IUPAC name is [(5R)-5-hydroxy-3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4H-pyrazol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(5R)-5-hydroxy-3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4H-pyrazol-1-yl]-phenylmethanone
PubChem CID126009084
Molecular FormulaC13H11F5N2O2
Molecular Weight322.23 g/mol
Exact Mass322.07
IUPAC Name[(5R)-5-hydroxy-3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4H-pyrazol-1-yl]-phenylmethanone
SMILESCC1=NN(C(=O)c2ccccc2)[C@](O)(C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C13H11F5N2O2/c1-8-7-11(22,12(14,15)13(16,17)18)20(19-8)10(21)9-5-3-2-4-6-9/h2-6,22H,7H2,1H3/t11-/m1/s1
InChIKeyNRHNSQQAANNIGB-LLVKDONJSA-N
XLogP2.79
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [(5R)-5-hydroxy-3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4H-pyrazol-1-yl]-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-tert-butyl-5-hydroxy-3-methyl-4H-pyrazol-1-yl)-phenylmethanone
CID 3101234
[(5S)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-phenylmethanone
CID 781848
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone
CID 615660
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone
CID 578749
N'-[(3S)-2-benzoyl-3,5-dimethyl-4H-pyrazol-3-yl]benzohydrazide
CID 685671
(3-bromophenyl)-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1097285
[5-hydroxy-3-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 102096275
(2-chlorophenyl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 2859270
[(5R)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 685721
[(5S)-5-hydroxy-3-methyl-5-(4-methylphenyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 1387344
[(5R)-5-hydroxy-3-methyl-5-(4-methylphenyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 1387345
[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-2-ylmethanone
CID 1205463

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-hydroxy-3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4H-pyrazol-1-yl]-phenylmethanone?
The IUPAC name of [(5R)-5-hydroxy-3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4H-pyrazol-1-yl]-phenylmethanone (CID 126009084) is [(5R)-5-hydroxy-3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4H-pyrazol-1-yl]-phenylmethanone.
What is the SMILES notation for [(5R)-5-hydroxy-3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4H-pyrazol-1-yl]-phenylmethanone?
The canonical SMILES for [(5R)-5-hydroxy-3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4H-pyrazol-1-yl]-phenylmethanone is CC1=NN(C(=O)c2ccccc2)[C@](O)(C(F)(F)C(F)(F)F)C1.
What is the InChIKey of [(5R)-5-hydroxy-3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4H-pyrazol-1-yl]-phenylmethanone?
The InChIKey is NRHNSQQAANNIGB-LLVKDONJSA-N. The full InChI is InChI=1S/C13H11F5N2O2/c1-8-7-11(22,12(14,15)13(16,17)18)20(19-8)10(21)9-5-3-2-4-6-9/h2-6,22H,7H2,1H3/t11-/m1/s1.
What are the key properties of [(5R)-5-hydroxy-3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4H-pyrazol-1-yl]-phenylmethanone?
[(5R)-5-hydroxy-3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4H-pyrazol-1-yl]-phenylmethanone has a molecular weight of 322.23 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-hydroxy-3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4H-pyrazol-1-yl]-phenylmethanone is sourced from PubChem (CID 126009084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).