[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate

C27H31N3O5 — CID 46625923

IUPAC[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
SMILESCOC(=O)CCc1c(C)nn(-c2ccc(C(=O)OC(C)C(=O)Nc3cc(C)ccc3C)cc2)c1C
InChIInChI=1S/C27H31N3O5/c1-16-7-8-17(2)24(15-16)28-26(32)20(5)35-27(33)21-9-11-22(12-10-21)30-19(4)23(18(3)29-30)13-14-25(31)34-6/h7-12,15,20H,13-14H2,1-6H3,(H,28,32)
InChIKeyBLTNJNSYXCLUAM-UHFFFAOYSA-N
MW477.56 g/mol
LogP4.40
Rot. Bonds8

About [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate

[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate (PubChem CID 46625923) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate.

Molecular Properties

Compound Name[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
PubChem CID46625923
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Name[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
SMILESCOC(=O)CCc1c(C)nn(-c2ccc(C(=O)OC(C)C(=O)Nc3cc(C)ccc3C)cc2)c1C
InChIInChI=1S/C27H31N3O5/c1-16-7-8-17(2)24(15-16)28-26(32)20(5)35-27(33)21-9-11-22(12-10-21)30-19(4)23(18(3)29-30)13-14-25(31)34-6/h7-12,15,20H,13-14H2,1-6H3,(H,28,32)
InChIKeyBLTNJNSYXCLUAM-UHFFFAOYSA-N
XLogP4.40
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 55422821
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9382220
(2-amino-2-oxoethyl) 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 9065250
methyl 3-[3,5-dimethyl-1-[4-[(2-propan-2-ylphenyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate
CID 18228784
methyl 3-[1-[4-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 16561741
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 27556963
methyl 3-[3,5-dimethyl-1-[4-[[2-methyl-4-(methylcarbamoyl)phenyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate
CID 46465185
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 27556999
methyl 3-[1-[4-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 9470585
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 46619200
methyl 3-[1-[4-(dimethylaminocarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 9180457
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
CID 46648363

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate?
The IUPAC name of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate (CID 46625923) is [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate.
What is the SMILES notation for [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate?
The canonical SMILES for [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate is COC(=O)CCc1c(C)nn(-c2ccc(C(=O)OC(C)C(=O)Nc3cc(C)ccc3C)cc2)c1C.
What is the InChIKey of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate?
The InChIKey is BLTNJNSYXCLUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-16-7-8-17(2)24(15-16)28-26(32)20(5)35-27(33)21-9-11-22(12-10-21)30-19(4)23(18(3)29-30)13-14-25(31)34-6/h7-12,15,20H,13-14H2,1-6H3,(H,28,32).
What are the key properties of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate?
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate has a molecular weight of 477.56 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate is sourced from PubChem (CID 46625923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).