[4-(4-chlorobenzoyl)-3-methyl-1-phenylpyrazol-5-yl] 4-chlorobenzoate

C24H16Cl2N2O3 — CID 12868617

IUPAC[4-(4-chlorobenzoyl)-3-methyl-1-phenylpyrazol-5-yl] 4-chlorobenzoate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2ccc(Cl)cc2)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H16Cl2N2O3/c1-15-21(22(29)16-7-11-18(25)12-8-16)23(28(27-15)20-5-3-2-4-6-20)31-24(30)17-9-13-19(26)14-10-17/h2-14H,1H3
InChIKeyKNZUTZRXGYLVJY-UHFFFAOYSA-N
MW451.31 g/mol
LogP5.94
Rot. Bonds5

About [4-(4-chlorobenzoyl)-3-methyl-1-phenylpyrazol-5-yl] 4-chlorobenzoate

[4-(4-chlorobenzoyl)-3-methyl-1-phenylpyrazol-5-yl] 4-chlorobenzoate (PubChem CID 12868617) has the molecular formula C24H16Cl2N2O3 and a molecular weight of 451.31 g/mol. Its IUPAC name is [4-(4-chlorobenzoyl)-3-methyl-1-phenylpyrazol-5-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-(4-chlorobenzoyl)-3-methyl-1-phenylpyrazol-5-yl] 4-chlorobenzoate
PubChem CID12868617
Molecular FormulaC24H16Cl2N2O3
Molecular Weight451.31 g/mol
Exact Mass450.05
IUPAC Name[4-(4-chlorobenzoyl)-3-methyl-1-phenylpyrazol-5-yl] 4-chlorobenzoate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2ccc(Cl)cc2)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H16Cl2N2O3/c1-15-21(22(29)16-7-11-18(25)12-8-16)23(28(27-15)20-5-3-2-4-6-20)31-24(30)17-9-13-19(26)14-10-17/h2-14H,1H3
InChIKeyKNZUTZRXGYLVJY-UHFFFAOYSA-N
XLogP5.94
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.31
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorobenzoyl)-3-methyl-1-phenylpyrazol-5-yl] 4-chlorobenzoate?
The IUPAC name of [4-(4-chlorobenzoyl)-3-methyl-1-phenylpyrazol-5-yl] 4-chlorobenzoate (CID 12868617) is [4-(4-chlorobenzoyl)-3-methyl-1-phenylpyrazol-5-yl] 4-chlorobenzoate.
What is the SMILES notation for [4-(4-chlorobenzoyl)-3-methyl-1-phenylpyrazol-5-yl] 4-chlorobenzoate?
The canonical SMILES for [4-(4-chlorobenzoyl)-3-methyl-1-phenylpyrazol-5-yl] 4-chlorobenzoate is Cc1nn(-c2ccccc2)c(OC(=O)c2ccc(Cl)cc2)c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [4-(4-chlorobenzoyl)-3-methyl-1-phenylpyrazol-5-yl] 4-chlorobenzoate?
The InChIKey is KNZUTZRXGYLVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2N2O3/c1-15-21(22(29)16-7-11-18(25)12-8-16)23(28(27-15)20-5-3-2-4-6-20)31-24(30)17-9-13-19(26)14-10-17/h2-14H,1H3.
What are the key properties of [4-(4-chlorobenzoyl)-3-methyl-1-phenylpyrazol-5-yl] 4-chlorobenzoate?
[4-(4-chlorobenzoyl)-3-methyl-1-phenylpyrazol-5-yl] 4-chlorobenzoate has a molecular weight of 451.31 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorobenzoyl)-3-methyl-1-phenylpyrazol-5-yl] 4-chlorobenzoate is sourced from PubChem (CID 12868617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).