propan-2-yl (2R)-2-[(4R)-4-benzyl-3-methyl-5-oxo-1-phenylpyrazol-4-yl]-4-(4-chlorophenyl)-4-oxobutanoate

C30H29ClN2O4 — CID 54762427

IUPACpropan-2-yl (2R)-2-[(4R)-4-benzyl-3-methyl-5-oxo-1-phenylpyrazol-4-yl]-4-(4-chlorophenyl)-4-oxobutanoate
SMILESCC1=NN(c2ccccc2)C(=O)[C@]1(Cc1ccccc1)[C@@H](CC(=O)c1ccc(Cl)cc1)C(=O)OC(C)C
InChIInChI=1S/C30H29ClN2O4/c1-20(2)37-28(35)26(18-27(34)23-14-16-24(31)17-15-23)30(19-22-10-6-4-7-11-22)21(3)32-33(29(30)36)25-12-8-5-9-13-25/h4-17,20,26H,18-19H2,1-3H3/t26-,30-/m0/s1
InChIKeyUOFUYYFHABKZFT-YZNIXAGQSA-N
MW517.03 g/mol
LogP6.13
Rot. Bonds9

About propan-2-yl (2R)-2-[(4R)-4-benzyl-3-methyl-5-oxo-1-phenylpyrazol-4-yl]-4-(4-chlorophenyl)-4-oxobutanoate

propan-2-yl (2R)-2-[(4R)-4-benzyl-3-methyl-5-oxo-1-phenylpyrazol-4-yl]-4-(4-chlorophenyl)-4-oxobutanoate (PubChem CID 54762427) has the molecular formula C30H29ClN2O4 and a molecular weight of 517.03 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[(4R)-4-benzyl-3-methyl-5-oxo-1-phenylpyrazol-4-yl]-4-(4-chlorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Namepropan-2-yl (2R)-2-[(4R)-4-benzyl-3-methyl-5-oxo-1-phenylpyrazol-4-yl]-4-(4-chlorophenyl)-4-oxobutanoate
PubChem CID54762427
Molecular FormulaC30H29ClN2O4
Molecular Weight517.03 g/mol
Exact Mass516.18
IUPAC Namepropan-2-yl (2R)-2-[(4R)-4-benzyl-3-methyl-5-oxo-1-phenylpyrazol-4-yl]-4-(4-chlorophenyl)-4-oxobutanoate
SMILESCC1=NN(c2ccccc2)C(=O)[C@]1(Cc1ccccc1)[C@@H](CC(=O)c1ccc(Cl)cc1)C(=O)OC(C)C
InChIInChI=1S/C30H29ClN2O4/c1-20(2)37-28(35)26(18-27(34)23-14-16-24(31)17-15-23)30(19-22-10-6-4-7-11-22)21(3)32-33(29(30)36)25-12-8-5-9-13-25/h4-17,20,26H,18-19H2,1-3H3/t26-,30-/m0/s1
InChIKeyUOFUYYFHABKZFT-YZNIXAGQSA-N
XLogP6.13
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.03
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze propan-2-yl (2R)-2-[(4R)-4-benzyl-3-methyl-5-oxo-1-phenylpyrazol-4-yl]-4-(4-chlorophenyl)-4-oxobutanoate with MolForge

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Related Compounds

(4R)-4-benzyl-5-methyl-4-[(1S)-1-octoxyprop-2-enyl]-2-phenylpyrazol-3-one
CID 177465487
(4R)-4-[(3-chlorophenyl)methyl]-5-methyl-4-[(Z)-3-oxo-3-phenylprop-1-enyl]-2-phenylpyrazol-3-one
CID 57381239
dipropan-2-yl 2-[(1S)-1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 132527286
4-hydroxy-5-methyl-4-phenacyl-2-phenylpyrazol-3-one
CID 122224342
(5S,6S)-1,10-dimethyl-3,8,11-triphenyl-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,9-diene-4,7-dione
CID 27234903
2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
CID 2737759
(2R)-1-(4-chlorophenyl)-2,4-diphenylbutane-1,4-dione
CID 135053959
4-(3,4-dimethyl-5-oxo-1-phenylpyrazol-4-yl)-4,5-dimethyl-2-phenylpyrazol-3-one
CID 43834929
propan-2-yl 4-oxo-2-(2-oxo-3-phenyl-1-benzofuran-3-yl)-4-phenylbutanoate
CID 122231308
methyl 4-(4-chlorophenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoate
CID 5108589
1-(4-chlorophenyl)-3-methyl-4-trimethylsilylbutan-1-one
CID 101447397
benzyl (3S)-4-(4-chlorophenyl)-3-methyl-4-oxobutanoate
CID 58237519

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[(4R)-4-benzyl-3-methyl-5-oxo-1-phenylpyrazol-4-yl]-4-(4-chlorophenyl)-4-oxobutanoate?
The IUPAC name of propan-2-yl (2R)-2-[(4R)-4-benzyl-3-methyl-5-oxo-1-phenylpyrazol-4-yl]-4-(4-chlorophenyl)-4-oxobutanoate (CID 54762427) is propan-2-yl (2R)-2-[(4R)-4-benzyl-3-methyl-5-oxo-1-phenylpyrazol-4-yl]-4-(4-chlorophenyl)-4-oxobutanoate.
What is the SMILES notation for propan-2-yl (2R)-2-[(4R)-4-benzyl-3-methyl-5-oxo-1-phenylpyrazol-4-yl]-4-(4-chlorophenyl)-4-oxobutanoate?
The canonical SMILES for propan-2-yl (2R)-2-[(4R)-4-benzyl-3-methyl-5-oxo-1-phenylpyrazol-4-yl]-4-(4-chlorophenyl)-4-oxobutanoate is CC1=NN(c2ccccc2)C(=O)[C@]1(Cc1ccccc1)[C@@H](CC(=O)c1ccc(Cl)cc1)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2R)-2-[(4R)-4-benzyl-3-methyl-5-oxo-1-phenylpyrazol-4-yl]-4-(4-chlorophenyl)-4-oxobutanoate?
The InChIKey is UOFUYYFHABKZFT-YZNIXAGQSA-N. The full InChI is InChI=1S/C30H29ClN2O4/c1-20(2)37-28(35)26(18-27(34)23-14-16-24(31)17-15-23)30(19-22-10-6-4-7-11-22)21(3)32-33(29(30)36)25-12-8-5-9-13-25/h4-17,20,26H,18-19H2,1-3H3/t26-,30-/m0/s1.
What are the key properties of propan-2-yl (2R)-2-[(4R)-4-benzyl-3-methyl-5-oxo-1-phenylpyrazol-4-yl]-4-(4-chlorophenyl)-4-oxobutanoate?
propan-2-yl (2R)-2-[(4R)-4-benzyl-3-methyl-5-oxo-1-phenylpyrazol-4-yl]-4-(4-chlorophenyl)-4-oxobutanoate has a molecular weight of 517.03 g/mol, XLogP of 6.13, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R)-2-[(4R)-4-benzyl-3-methyl-5-oxo-1-phenylpyrazol-4-yl]-4-(4-chlorophenyl)-4-oxobutanoate is sourced from PubChem (CID 54762427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).