[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-oxobutan-2-yl] 4-chlorobenzoate

C22H21ClN2O4 — CID 10501858

IUPAC[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-oxobutan-2-yl] 4-chlorobenzoate
SMILESCCC(OC(=O)c1ccc(Cl)cc1)C(=O)c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C22H21ClN2O4/c1-4-18(29-22(28)15-10-12-16(23)13-11-15)20(26)19-14(2)24(3)25(21(19)27)17-8-6-5-7-9-17/h5-13,18H,4H2,1-3H3
InChIKeyLGHKXCUAEOFOPI-UHFFFAOYSA-N
MW412.87 g/mol
LogP3.96
Rot. Bonds6

About [1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-oxobutan-2-yl] 4-chlorobenzoate

[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-oxobutan-2-yl] 4-chlorobenzoate (PubChem CID 10501858) has the molecular formula C22H21ClN2O4 and a molecular weight of 412.87 g/mol. Its IUPAC name is [1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-oxobutan-2-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-oxobutan-2-yl] 4-chlorobenzoate
PubChem CID10501858
Molecular FormulaC22H21ClN2O4
Molecular Weight412.87 g/mol
Exact Mass412.12
IUPAC Name[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-oxobutan-2-yl] 4-chlorobenzoate
SMILESCCC(OC(=O)c1ccc(Cl)cc1)C(=O)c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C22H21ClN2O4/c1-4-18(29-22(28)15-10-12-16(23)13-11-15)20(26)19-14(2)24(3)25(21(19)27)17-8-6-5-7-9-17/h5-13,18H,4H2,1-3H3
InChIKeyLGHKXCUAEOFOPI-UHFFFAOYSA-N
XLogP3.96
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-oxobutan-2-yl] 4-chlorobenzoate?
The IUPAC name of [1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-oxobutan-2-yl] 4-chlorobenzoate (CID 10501858) is [1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-oxobutan-2-yl] 4-chlorobenzoate.
What is the SMILES notation for [1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-oxobutan-2-yl] 4-chlorobenzoate?
The canonical SMILES for [1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-oxobutan-2-yl] 4-chlorobenzoate is CCC(OC(=O)c1ccc(Cl)cc1)C(=O)c1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of [1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-oxobutan-2-yl] 4-chlorobenzoate?
The InChIKey is LGHKXCUAEOFOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4/c1-4-18(29-22(28)15-10-12-16(23)13-11-15)20(26)19-14(2)24(3)25(21(19)27)17-8-6-5-7-9-17/h5-13,18H,4H2,1-3H3.
What are the key properties of [1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-oxobutan-2-yl] 4-chlorobenzoate?
[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-oxobutan-2-yl] 4-chlorobenzoate has a molecular weight of 412.87 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-oxobutan-2-yl] 4-chlorobenzoate is sourced from PubChem (CID 10501858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).