(3R,5S)-3-ethyl-5-methyl-3,5-diphenylpyrazol-4-one

C18H18N2O — CID 101374224

IUPAC(3R,5S)-3-ethyl-5-methyl-3,5-diphenylpyrazol-4-one
SMILESCC[C@]1(c2ccccc2)N=N[C@@](C)(c2ccccc2)C1=O
InChIInChI=1S/C18H18N2O/c1-3-18(15-12-8-5-9-13-15)16(21)17(2,19-20-18)14-10-6-4-7-11-14/h4-13H,3H2,1-2H3/t17-,18+/m0/s1
InChIKeyOSZMCHOZRWPKQL-ZWKOTPCHSA-N
MW278.36 g/mol
LogP4.24
Rot. Bonds3

About (3R,5S)-3-ethyl-5-methyl-3,5-diphenylpyrazol-4-one

(3R,5S)-3-ethyl-5-methyl-3,5-diphenylpyrazol-4-one (PubChem CID 101374224) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is (3R,5S)-3-ethyl-5-methyl-3,5-diphenylpyrazol-4-one.

Molecular Properties

Compound Name(3R,5S)-3-ethyl-5-methyl-3,5-diphenylpyrazol-4-one
PubChem CID101374224
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name(3R,5S)-3-ethyl-5-methyl-3,5-diphenylpyrazol-4-one
SMILESCC[C@]1(c2ccccc2)N=N[C@@](C)(c2ccccc2)C1=O
InChIInChI=1S/C18H18N2O/c1-3-18(15-12-8-5-9-13-15)16(21)17(2,19-20-18)14-10-6-4-7-11-14/h4-13H,3H2,1-2H3/t17-,18+/m0/s1
InChIKeyOSZMCHOZRWPKQL-ZWKOTPCHSA-N
XLogP4.24
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-ethyl-5-methyl-3,5-diphenylpyrazol-4-one?
The IUPAC name of (3R,5S)-3-ethyl-5-methyl-3,5-diphenylpyrazol-4-one (CID 101374224) is (3R,5S)-3-ethyl-5-methyl-3,5-diphenylpyrazol-4-one.
What is the SMILES notation for (3R,5S)-3-ethyl-5-methyl-3,5-diphenylpyrazol-4-one?
The canonical SMILES for (3R,5S)-3-ethyl-5-methyl-3,5-diphenylpyrazol-4-one is CC[C@]1(c2ccccc2)N=N[C@@](C)(c2ccccc2)C1=O.
What is the InChIKey of (3R,5S)-3-ethyl-5-methyl-3,5-diphenylpyrazol-4-one?
The InChIKey is OSZMCHOZRWPKQL-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H18N2O/c1-3-18(15-12-8-5-9-13-15)16(21)17(2,19-20-18)14-10-6-4-7-11-14/h4-13H,3H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of (3R,5S)-3-ethyl-5-methyl-3,5-diphenylpyrazol-4-one?
(3R,5S)-3-ethyl-5-methyl-3,5-diphenylpyrazol-4-one has a molecular weight of 278.36 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-ethyl-5-methyl-3,5-diphenylpyrazol-4-one is sourced from PubChem (CID 101374224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).