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

C30H23Cl2N5O3 — CID 132542260

IUPAC2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-phenyl-1,2-oxazol-5-yl)methyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(c1cc(-c2ccccc2)no1)c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C30H23Cl2N5O3/c1-17-26(29(38)36(33-17)22-12-8-20(31)9-13-22)28(25-16-24(35-40-25)19-6-4-3-5-7-19)27-18(2)34-37(30(27)39)23-14-10-21(32)11-15-23/h3-16,28,33-34H,1-2H3
InChIKeyPCKCKMIPRYIVCA-UHFFFAOYSA-N
MW572.45 g/mol
LogP6.40
Rot. Bonds6

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

2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-phenyl-1,2-oxazol-5-yl)methyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 132542260) has the molecular formula C30H23Cl2N5O3 and a molecular weight of 572.45 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-phenyl-1,2-oxazol-5-yl)methyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-phenyl-1,2-oxazol-5-yl)methyl]-5-methyl-1H-pyrazol-3-one
PubChem CID132542260
Molecular FormulaC30H23Cl2N5O3
Molecular Weight572.45 g/mol
Exact Mass571.12
IUPAC Name2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-phenyl-1,2-oxazol-5-yl)methyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(c1cc(-c2ccccc2)no1)c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C30H23Cl2N5O3/c1-17-26(29(38)36(33-17)22-12-8-20(31)9-13-22)28(25-16-24(35-40-25)19-6-4-3-5-7-19)27-18(2)34-37(30(27)39)23-14-10-21(32)11-15-23/h3-16,28,33-34H,1-2H3
InChIKeyPCKCKMIPRYIVCA-UHFFFAOYSA-N
XLogP6.40
TPSA101.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.45
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-phenyl-1,2-oxazol-5-yl)methyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-phenyl-1,2-oxazol-5-yl)methyl]-5-methyl-1H-pyrazol-3-one (CID 132542260) is 2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-phenyl-1,2-oxazol-5-yl)methyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-phenyl-1,2-oxazol-5-yl)methyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-phenyl-1,2-oxazol-5-yl)methyl]-5-methyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(c1cc(-c2ccccc2)no1)c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O.
What is the InChIKey of 2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-phenyl-1,2-oxazol-5-yl)methyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is PCKCKMIPRYIVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23Cl2N5O3/c1-17-26(29(38)36(33-17)22-12-8-20(31)9-13-22)28(25-16-24(35-40-25)19-6-4-3-5-7-19)27-18(2)34-37(30(27)39)23-14-10-21(32)11-15-23/h3-16,28,33-34H,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-phenyl-1,2-oxazol-5-yl)methyl]-5-methyl-1H-pyrazol-3-one?
2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-phenyl-1,2-oxazol-5-yl)methyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 572.45 g/mol, XLogP of 6.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-phenyl-1,2-oxazol-5-yl)methyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 132542260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).