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

C27H22Cl2N4O2 — CID 27862163

IUPAC(4R)-4-[(R)-(2,4-dichlorophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@@H]1[C@@H](c1ccc(Cl)cc1Cl)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C27H22Cl2N4O2/c1-16-23(26(34)32(30-16)19-9-5-3-6-10-19)25(21-14-13-18(28)15-22(21)29)24-17(2)31-33(27(24)35)20-11-7-4-8-12-20/h3-15,23,25,31H,1-2H3/t23-,25+/m0/s1
InChIKeyJNIWYPYHLOASPG-UKILVPOCSA-N
MW505.41 g/mol
LogP5.95
Rot. Bonds5

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

(4R)-4-[(R)-(2,4-dichlorophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one (PubChem CID 27862163) has the molecular formula C27H22Cl2N4O2 and a molecular weight of 505.41 g/mol. Its IUPAC name is (4R)-4-[(R)-(2,4-dichlorophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4R)-4-[(R)-(2,4-dichlorophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
PubChem CID27862163
Molecular FormulaC27H22Cl2N4O2
Molecular Weight505.41 g/mol
Exact Mass504.11
IUPAC Name(4R)-4-[(R)-(2,4-dichlorophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@@H]1[C@@H](c1ccc(Cl)cc1Cl)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C27H22Cl2N4O2/c1-16-23(26(34)32(30-16)19-9-5-3-6-10-19)25(21-14-13-18(28)15-22(21)29)24-17(2)31-33(27(24)35)20-11-7-4-8-12-20/h3-15,23,25,31H,1-2H3/t23-,25+/m0/s1
InChIKeyJNIWYPYHLOASPG-UKILVPOCSA-N
XLogP5.95
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.41
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-chlorophenyl)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methyl]-5-methyl-2-(4-methylphenyl)-4H-pyrazol-3-one
CID 2856880
2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-phenylmethyl]-5-methyl-4H-pyrazol-3-one
CID 3110265
(4R)-5-methyl-4-[(S)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-nitrophenyl)methyl]-2-phenyl-4H-pyrazol-3-one
CID 1418413
(4R)-2-(4-fluorophenyl)-4-[(S)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(2-hydroxy-5-nitrophenyl)methyl]-5-methyl-4H-pyrazol-3-one
CID 1269587
5-methyl-4-[1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethyl]-2-phenyl-1H-pyrazol-3-one
CID 147475036
(4S)-4-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one
CID 7056172
(4R)-2-(3,4-dimethylphenyl)-4-[(S)-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-nitrophenyl)methyl]-5-methyl-4H-pyrazol-3-one
CID 98117691
5-methyl-4-[2-methyl-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propyl]-2-phenyl-1H-pyrazol-3-one
CID 11475141
4-[[3-chloro-2-(2-chlorophenyl)-4-oxoazetidin-1-yl]-(2-chlorophenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 139231667
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-[(S)-(2-chlorophenyl)-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]propanedinitrile
CID 1239144
(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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(R)-(2,4-dichlorophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
The IUPAC name of (4R)-4-[(R)-(2,4-dichlorophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one (CID 27862163) is (4R)-4-[(R)-(2,4-dichlorophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for (4R)-4-[(R)-(2,4-dichlorophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
The canonical SMILES for (4R)-4-[(R)-(2,4-dichlorophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one is CC1=NN(c2ccccc2)C(=O)[C@@H]1[C@@H](c1ccc(Cl)cc1Cl)c1c(C)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of (4R)-4-[(R)-(2,4-dichlorophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
The InChIKey is JNIWYPYHLOASPG-UKILVPOCSA-N. The full InChI is InChI=1S/C27H22Cl2N4O2/c1-16-23(26(34)32(30-16)19-9-5-3-6-10-19)25(21-14-13-18(28)15-22(21)29)24-17(2)31-33(27(24)35)20-11-7-4-8-12-20/h3-15,23,25,31H,1-2H3/t23-,25+/m0/s1.
What are the key properties of (4R)-4-[(R)-(2,4-dichlorophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
(4R)-4-[(R)-(2,4-dichlorophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one has a molecular weight of 505.41 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(R)-(2,4-dichlorophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 27862163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).