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

C12H10ClF3N2O2 — CID 1118362

IUPAC1-[(5R)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone
SMILESCC1=NN(C(=O)C(F)(F)F)[C@](O)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C12H10ClF3N2O2/c1-7-6-11(20,8-2-4-9(13)5-3-8)18(17-7)10(19)12(14,15)16/h2-5,20H,6H2,1H3/t11-/m1/s1
InChIKeyCXAZCPJJZMCIPE-LLVKDONJSA-N
MW306.67 g/mol
LogP2.66
Rot. Bonds1

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

1-[(5R)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone (PubChem CID 1118362) has the molecular formula C12H10ClF3N2O2 and a molecular weight of 306.67 g/mol. Its IUPAC name is 1-[(5R)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(5R)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone
PubChem CID1118362
Molecular FormulaC12H10ClF3N2O2
Molecular Weight306.67 g/mol
Exact Mass306.04
IUPAC Name1-[(5R)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone
SMILESCC1=NN(C(=O)C(F)(F)F)[C@](O)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C12H10ClF3N2O2/c1-7-6-11(20,8-2-4-9(13)5-3-8)18(17-7)10(19)12(14,15)16/h2-5,20H,6H2,1H3/t11-/m1/s1
InChIKeyCXAZCPJJZMCIPE-LLVKDONJSA-N
XLogP2.66
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.67
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(4-chlorophenyl)-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)methanone
CID 2845040
5-(4-chlorophenyl)-1-(2-fluorobenzoyl)-3-methyl-4,5-dihydro-1H-pyrazol-5-ol
CID 3113628
1-[(benzylthio)acetyl]-5-(4-chlorophenyl)-3-methyl-4,5-dihydro-1H-pyrazol-5-ol
CID 2958073
Ethyl 5-(4-chlorophenyl)-5-hydroxy-3-methyl-2-pyrazolinecarboxylate
CID 2857894
1-(3-Chlorobenzoyl)-5-(4-chlorophenyl)-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 587369
3-Butyl-1-(4-chlorobenzoyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-OL
CID 3123676
5-(4-chlorophenyl)-1-(3-methylbenzoyl)-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 4465414
1-[5-(4-fluorophenyl)-5-hydroxy-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]propan-1-one
CID 4651837
[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(o-tolyl)methanone
CID 44221173
[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(p-tolyl)methanone
CID 44221174
1-(4-Chlorobenzoyl)-5-(4-chlorophenyl)-3-methyl-4,5-dihydro-1H-pyrazol-5-OL
CID 2884878
1-Benzoyl-5-(4-chlorophenyl)-3-methyl-4,5-dihydro-1H-pyrazol-5-OL
CID 4662729

Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(5R)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone (CID 1118362) is 1-[(5R)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(5R)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(5R)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone is CC1=NN(C(=O)C(F)(F)F)[C@](O)(c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[(5R)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is CXAZCPJJZMCIPE-LLVKDONJSA-N. The full InChI is InChI=1S/C12H10ClF3N2O2/c1-7-6-11(20,8-2-4-9(13)5-3-8)18(17-7)10(19)12(14,15)16/h2-5,20H,6H2,1H3/t11-/m1/s1.
What are the key properties of 1-[(5R)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone?
1-[(5R)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 306.67 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 1118362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).