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

C27H22Cl2N4O3 — CID 5128089

IUPAC2-(4-chlorophenyl)-4-[[1-(4-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(Cl)cc2)C(=O)C1C(c1ccccc1O)C1C(=O)N(c2ccc(Cl)cc2)N=C1C
InChIInChI=1S/C27H22Cl2N4O3/c1-15-23(26(35)32(30-15)19-11-7-17(28)8-12-19)25(21-5-3-4-6-22(21)34)24-16(2)31-33(27(24)36)20-13-9-18(29)10-14-20/h3-14,23-25,34H,1-2H3
InChIKeySACJWHPRDLTMAA-UHFFFAOYSA-N
MW521.40 g/mol
LogP5.86
Rot. Bonds5

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

2-(4-chlorophenyl)-4-[[1-(4-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one (PubChem CID 5128089) has the molecular formula C27H22Cl2N4O3 and a molecular weight of 521.40 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[[1-(4-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-[[1-(4-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one
PubChem CID5128089
Molecular FormulaC27H22Cl2N4O3
Molecular Weight521.40 g/mol
Exact Mass520.11
IUPAC Name2-(4-chlorophenyl)-4-[[1-(4-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(Cl)cc2)C(=O)C1C(c1ccccc1O)C1C(=O)N(c2ccc(Cl)cc2)N=C1C
InChIInChI=1S/C27H22Cl2N4O3/c1-15-23(26(35)32(30-15)19-11-7-17(28)8-12-19)25(21-5-3-4-6-22(21)34)24-16(2)31-33(27(24)36)20-13-9-18(29)10-14-20/h3-14,23-25,34H,1-2H3
InChIKeySACJWHPRDLTMAA-UHFFFAOYSA-N
XLogP5.86
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.40
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
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
(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
(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
(4S)-4-[(2-chlorophenyl)-[(4S)-1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-2-(2,4-dimethylphenyl)-5-methyl-4H-pyrazol-3-one
CID 27042948
2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-phenylmethyl]-5-methyl-4H-pyrazol-3-one
CID 3110265
5-methyl-4-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-(3-methylphenyl)methyl]-2-(4-methylphenyl)-4H-pyrazol-3-one
CID 139839318
2-[(S)-(2-chlorophenyl)-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]propanedinitrile
CID 1239144
(4S)-2-(4-chlorophenyl)-4-ethyl-5-methyl-4H-pyrazol-3-one
CID 1202306
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
3-(4-chlorophenyl)-5,6-dimethyl-6H-1,3,4-oxadiazin-2-one
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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-[[1-(4-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one?
The IUPAC name of 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) is 2-(4-chlorophenyl)-4-[[1-(4-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-4-[[1-(4-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-4-[[1-(4-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one is CC1=NN(c2ccc(Cl)cc2)C(=O)C1C(c1ccccc1O)C1C(=O)N(c2ccc(Cl)cc2)N=C1C.
What is the InChIKey of 2-(4-chlorophenyl)-4-[[1-(4-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one?
The InChIKey is SACJWHPRDLTMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N4O3/c1-15-23(26(35)32(30-15)19-11-7-17(28)8-12-19)25(21-5-3-4-6-22(21)34)24-16(2)31-33(27(24)36)20-13-9-18(29)10-14-20/h3-14,23-25,34H,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-4-[[1-(4-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one?
2-(4-chlorophenyl)-4-[[1-(4-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one has a molecular weight of 521.40 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-[[1-(4-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 5128089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).