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

C30H28Cl2N4O4 — CID 50888957

IUPAC2-(2-chlorophenyl)-4-[[2-(2-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one
SMILESCCOc1ccc(C(c2c(C)[nH]n(-c3ccccc3Cl)c2=O)c2c(C)[nH]n(-c3ccccc3Cl)c2=O)cc1OC
InChIInChI=1S/C30H28Cl2N4O4/c1-5-40-24-15-14-19(16-25(24)39-4)28(26-17(2)33-35(29(26)37)22-12-8-6-10-20(22)31)27-18(3)34-36(30(27)38)23-13-9-7-11-21(23)32/h6-16,28,33-34H,5H2,1-4H3
InChIKeyBRKLZWZOPIHOBL-UHFFFAOYSA-N
MW579.48 g/mol
LogP6.16
Rot. Bonds8

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

2-(2-chlorophenyl)-4-[[2-(2-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 50888957) has the molecular formula C30H28Cl2N4O4 and a molecular weight of 579.48 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-4-[[2-(2-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-4-[[2-(2-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one
PubChem CID50888957
Molecular FormulaC30H28Cl2N4O4
Molecular Weight579.48 g/mol
Exact Mass578.15
IUPAC Name2-(2-chlorophenyl)-4-[[2-(2-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one
SMILESCCOc1ccc(C(c2c(C)[nH]n(-c3ccccc3Cl)c2=O)c2c(C)[nH]n(-c3ccccc3Cl)c2=O)cc1OC
InChIInChI=1S/C30H28Cl2N4O4/c1-5-40-24-15-14-19(16-25(24)39-4)28(26-17(2)33-35(29(26)37)22-12-8-6-10-20(22)31)27-18(3)34-36(30(27)38)23-13-9-7-11-21(23)32/h6-16,28,33-34H,5H2,1-4H3
InChIKeyBRKLZWZOPIHOBL-UHFFFAOYSA-N
XLogP6.16
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.48
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 50884711
4-[(3-chloro-4,5-diethoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 50886727
4-[(3-bromo-4-ethoxy-5-methoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3512369
3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
CID 50888303
4-[(3-ethoxy-4-prop-2-enoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-methyl-2H-1,2-oxazol-5-one
CID 50887627
4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 50886074
(5Z)-3-(2-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1417719
4-[[3-ethoxy-4-(2-phenylethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 50887345
2-(4-ethoxy-3-methoxyphenyl)propanal
CID 134639564
1-(2-chlorophenyl)-5-[[1-(2-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 5180195
4-[(4-hydroxy-3-methoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 132563812
4-[1-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-nitropropyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 50887132

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-4-[[2-(2-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-(2-chlorophenyl)-4-[[2-(2-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one (CID 50888957) is 2-(2-chlorophenyl)-4-[[2-(2-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(2-chlorophenyl)-4-[[2-(2-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(2-chlorophenyl)-4-[[2-(2-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one is CCOc1ccc(C(c2c(C)[nH]n(-c3ccccc3Cl)c2=O)c2c(C)[nH]n(-c3ccccc3Cl)c2=O)cc1OC.
What is the InChIKey of 2-(2-chlorophenyl)-4-[[2-(2-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is BRKLZWZOPIHOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2N4O4/c1-5-40-24-15-14-19(16-25(24)39-4)28(26-17(2)33-35(29(26)37)22-12-8-6-10-20(22)31)27-18(3)34-36(30(27)38)23-13-9-7-11-21(23)32/h6-16,28,33-34H,5H2,1-4H3.
What are the key properties of 2-(2-chlorophenyl)-4-[[2-(2-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one?
2-(2-chlorophenyl)-4-[[2-(2-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 579.48 g/mol, XLogP of 6.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-4-[[2-(2-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 50888957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).