(4S)-4-[(2-hydroxyphenyl)-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one

C27H24N4O3 — CID 124807573

IUPAC(4S)-4-[(2-hydroxyphenyl)-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@H]1C(c1ccccc1O)[C@H]1C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C27H24N4O3/c1-17-23(26(33)30(28-17)19-11-5-3-6-12-19)25(21-15-9-10-16-22(21)32)24-18(2)29-31(27(24)34)20-13-7-4-8-14-20/h3-16,23-25,32H,1-2H3/t23-,24+,25?
InChIKeyGBZGXSKVSWYPQR-XMGLRAKGSA-N
MW452.51 g/mol
LogP4.55
Rot. Bonds5

About (4S)-4-[(2-hydroxyphenyl)-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one

(4S)-4-[(2-hydroxyphenyl)-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one (PubChem CID 124807573) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is (4S)-4-[(2-hydroxyphenyl)-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4S)-4-[(2-hydroxyphenyl)-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
PubChem CID124807573
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC Name(4S)-4-[(2-hydroxyphenyl)-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@H]1C(c1ccccc1O)[C@H]1C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C27H24N4O3/c1-17-23(26(33)30(28-17)19-11-5-3-6-12-19)25(21-15-9-10-16-22(21)32)24-18(2)29-31(27(24)34)20-13-7-4-8-14-20/h3-16,23-25,32H,1-2H3/t23-,24+,25?
InChIKeyGBZGXSKVSWYPQR-XMGLRAKGSA-N
XLogP4.55
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenyl)-4-[[1-(4-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one
CID 5128089
2-(2,4-dimethylphenyl)-4-[[1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one
CID 3099946
(4S)-4-[(3-hydroxyphenyl)-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 1131385
(4R)-5-methyl-4-[[(4R)-3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-phenylmethyl]-2-(4-methylphenyl)-4H-pyrazol-3-one
CID 98152479
(4S)-4-[(2-hydroxy-5-nitrophenyl)-[(4S)-3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]-5-methyl-2-(4-methylphenyl)-4H-pyrazol-3-one
CID 98151958
2-[(S)-(2-chlorophenyl)-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]propanedinitrile
CID 1239144
(4S)-4-[(S)-(N-hydroxyanilino)-phenylmethyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 6558171
(4S)-5-methyl-4-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-2-phenyl-4H-pyrazol-3-one
CID 1109710
N-[(1R)-2,2,2-trichloro-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]ethyl]acetamide
CID 98158170
(4S)-4-[(2-hydroxyphenyl)methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 7053680
(4R)-4-[bis[4-(dimethylamino)phenyl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 51563584
4-iodo-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 43835372

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2-hydroxyphenyl)-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
The IUPAC name of (4S)-4-[(2-hydroxyphenyl)-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one (CID 124807573) is (4S)-4-[(2-hydroxyphenyl)-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for (4S)-4-[(2-hydroxyphenyl)-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
The canonical SMILES for (4S)-4-[(2-hydroxyphenyl)-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one is CC1=NN(c2ccccc2)C(=O)[C@H]1C(c1ccccc1O)[C@H]1C(=O)N(c2ccccc2)N=C1C.
What is the InChIKey of (4S)-4-[(2-hydroxyphenyl)-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
The InChIKey is GBZGXSKVSWYPQR-XMGLRAKGSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-17-23(26(33)30(28-17)19-11-5-3-6-12-19)25(21-15-9-10-16-22(21)32)24-18(2)29-31(27(24)34)20-13-7-4-8-14-20/h3-16,23-25,32H,1-2H3/t23-,24+,25?.
What are the key properties of (4S)-4-[(2-hydroxyphenyl)-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
(4S)-4-[(2-hydroxyphenyl)-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one has a molecular weight of 452.51 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2-hydroxyphenyl)-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 124807573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).