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

C24H26Cl2N4O4 — CID 139083230

IUPAC1-[(5R)-5-(2-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone
SMILESCC(=O)N1N=C(C)C[C@@]1(O)c1ccccc1Cl.CC(=O)N1N=C(C)C[C@@]1(O)c1ccccc1Cl
InChIInChI=1S/2C12H13ClN2O2/c2*1-8-7-12(17,15(14-8)9(2)16)10-5-3-4-6-11(10)13/h2*3-6,17H,7H2,1-2H3/t2*12-/m11/s1
InChIKeyVHRBMNWICJREHR-FUKRVRFJSA-N
MW505.40 g/mol
LogP4.23
Rot. Bonds2

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

1-[(5R)-5-(2-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone (PubChem CID 139083230) has the molecular formula C24H26Cl2N4O4 and a molecular weight of 505.40 g/mol. Its IUPAC name is 1-[(5R)-5-(2-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(5R)-5-(2-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone
PubChem CID139083230
Molecular FormulaC24H26Cl2N4O4
Molecular Weight505.40 g/mol
Exact Mass504.13
IUPAC Name1-[(5R)-5-(2-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone
SMILESCC(=O)N1N=C(C)C[C@@]1(O)c1ccccc1Cl.CC(=O)N1N=C(C)C[C@@]1(O)c1ccccc1Cl
InChIInChI=1S/2C12H13ClN2O2/c2*1-8-7-12(17,15(14-8)9(2)16)10-5-3-4-6-11(10)13/h2*3-6,17H,7H2,1-2H3/t2*12-/m11/s1
InChIKeyVHRBMNWICJREHR-FUKRVRFJSA-N
XLogP4.23
TPSA105.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.40
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-5-(2-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 1-[(5R)-5-(2-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone (CID 139083230) is 1-[(5R)-5-(2-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[(5R)-5-(2-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[(5R)-5-(2-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone is CC(=O)N1N=C(C)C[C@@]1(O)c1ccccc1Cl.CC(=O)N1N=C(C)C[C@@]1(O)c1ccccc1Cl.
What is the InChIKey of 1-[(5R)-5-(2-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone?
The InChIKey is VHRBMNWICJREHR-FUKRVRFJSA-N. The full InChI is InChI=1S/2C12H13ClN2O2/c2*1-8-7-12(17,15(14-8)9(2)16)10-5-3-4-6-11(10)13/h2*3-6,17H,7H2,1-2H3/t2*12-/m11/s1.
What are the key properties of 1-[(5R)-5-(2-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone?
1-[(5R)-5-(2-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone has a molecular weight of 505.40 g/mol, XLogP of 4.23, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-5-(2-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 139083230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).