2-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone

C40H32Cl4N4O6 — CID 21473113

IUPAC2-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone
SMILESCc1nn(C)c(OCC(=O)c2ccccc2)c1C(=O)c1ccc(Cl)cc1Cl.Cc1nn(C)c(OCC(=O)c2ccccc2)c1C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/2C20H16Cl2N2O3/c2*1-12-18(19(26)15-9-8-14(21)10-16(15)22)20(24(2)23-12)27-11-17(25)13-6-4-3-5-7-13/h2*3-10H,11H2,1-2H3
InChIKeyLZWPAXJVQIUQPL-UHFFFAOYSA-N
MW806.53 g/mol
LogP9.06
Rot. Bonds12

About 2-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone

2-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone (PubChem CID 21473113) has the molecular formula C40H32Cl4N4O6 and a molecular weight of 806.53 g/mol. Its IUPAC name is 2-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone.

Molecular Properties

Compound Name2-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone
PubChem CID21473113
Molecular FormulaC40H32Cl4N4O6
Molecular Weight806.53 g/mol
Exact Mass804.11
IUPAC Name2-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone
SMILESCc1nn(C)c(OCC(=O)c2ccccc2)c1C(=O)c1ccc(Cl)cc1Cl.Cc1nn(C)c(OCC(=O)c2ccccc2)c1C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/2C20H16Cl2N2O3/c2*1-12-18(19(26)15-9-8-14(21)10-16(15)22)20(24(2)23-12)27-11-17(25)13-6-4-3-5-7-13/h2*3-10H,11H2,1-2H3
InChIKeyLZWPAXJVQIUQPL-UHFFFAOYSA-N
XLogP9.06
TPSA122.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.53
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone?
The IUPAC name of 2-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone (CID 21473113) is 2-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone.
What is the SMILES notation for 2-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone?
The canonical SMILES for 2-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone is Cc1nn(C)c(OCC(=O)c2ccccc2)c1C(=O)c1ccc(Cl)cc1Cl.Cc1nn(C)c(OCC(=O)c2ccccc2)c1C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone?
The InChIKey is LZWPAXJVQIUQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H16Cl2N2O3/c2*1-12-18(19(26)15-9-8-14(21)10-16(15)22)20(24(2)23-12)27-11-17(25)13-6-4-3-5-7-13/h2*3-10H,11H2,1-2H3.
What are the key properties of 2-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone?
2-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone has a molecular weight of 806.53 g/mol, XLogP of 9.06, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone is sourced from PubChem (CID 21473113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).