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

C19H19ClN2O3 — CID 1275752

IUPAC1-[(5S)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2N=C(C)C[C@]2(O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H19ClN2O3/c1-13-12-19(24,15-5-7-16(20)8-6-15)22(21-13)18(23)11-14-3-9-17(25-2)10-4-14/h3-10,24H,11-12H2,1-2H3/t19-/m0/s1
InChIKeyMTKYPNHGKJKFIU-IBGZPJMESA-N
MW358.83 g/mol
LogP3.34
Rot. Bonds4

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

1-[(5S)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 1275752) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is 1-[(5S)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(5S)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID1275752
Molecular FormulaC19H19ClN2O3
Molecular Weight358.83 g/mol
Exact Mass358.11
IUPAC Name1-[(5S)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2N=C(C)C[C@]2(O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H19ClN2O3/c1-13-12-19(24,15-5-7-16(20)8-6-15)22(21-13)18(23)11-14-3-9-17(25-2)10-4-14/h3-10,24H,11-12H2,1-2H3/t19-/m0/s1
InChIKeyMTKYPNHGKJKFIU-IBGZPJMESA-N
XLogP3.34
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[(5S)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone (CID 1275752) is 1-[(5S)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(5S)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(5S)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2N=C(C)C[C@]2(O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[(5S)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is MTKYPNHGKJKFIU-IBGZPJMESA-N. The full InChI is InChI=1S/C19H19ClN2O3/c1-13-12-19(24,15-5-7-16(20)8-6-15)22(21-13)18(23)11-14-3-9-17(25-2)10-4-14/h3-10,24H,11-12H2,1-2H3/t19-/m0/s1.
What are the key properties of 1-[(5S)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone?
1-[(5S)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 358.83 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 1275752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).