[1-(N-methylanilino)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate

C23H25N3O4 — CID 42900061

IUPAC[1-(N-methylanilino)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
SMILESCC(OC(=O)CCC(=O)N1CCC(c2ccccc2)=N1)C(=O)N(C)c1ccccc1
InChIInChI=1S/C23H25N3O4/c1-17(23(29)25(2)19-11-7-4-8-12-19)30-22(28)14-13-21(27)26-16-15-20(24-26)18-9-5-3-6-10-18/h3-12,17H,13-16H2,1-2H3
InChIKeyVXMUWHPYWJHEHW-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.00
Rot. Bonds7

About [1-(N-methylanilino)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate

[1-(N-methylanilino)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate (PubChem CID 42900061) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is [1-(N-methylanilino)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate.

Molecular Properties

Compound Name[1-(N-methylanilino)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
PubChem CID42900061
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name[1-(N-methylanilino)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
SMILESCC(OC(=O)CCC(=O)N1CCC(c2ccccc2)=N1)C(=O)N(C)c1ccccc1
InChIInChI=1S/C23H25N3O4/c1-17(23(29)25(2)19-11-7-4-8-12-19)30-22(28)14-13-21(27)26-16-15-20(24-26)18-9-5-3-6-10-18/h3-12,17H,13-16H2,1-2H3
InChIKeyVXMUWHPYWJHEHW-UHFFFAOYSA-N
XLogP3.00
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 55311399
[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 55311410
N-methyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[(1R)-1-phenylethyl]butanamide
CID 32906651
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 55419998
N-[1-(2-methoxyphenyl)ethyl]-N-methyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 55579267
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 135766837
N-(5-methylhexan-2-yl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 134035790
N-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-N-methyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 97020312
(2-ethoxyphenyl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 55311397
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 7683360
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3,3-diphenylpropanoate
CID 8752568
1-[2-(2-methylphenyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
CID 55888780

Frequently Asked Questions

What is the IUPAC name of [1-(N-methylanilino)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate?
The IUPAC name of [1-(N-methylanilino)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate (CID 42900061) is [1-(N-methylanilino)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate.
What is the SMILES notation for [1-(N-methylanilino)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate?
The canonical SMILES for [1-(N-methylanilino)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate is CC(OC(=O)CCC(=O)N1CCC(c2ccccc2)=N1)C(=O)N(C)c1ccccc1.
What is the InChIKey of [1-(N-methylanilino)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate?
The InChIKey is VXMUWHPYWJHEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-17(23(29)25(2)19-11-7-4-8-12-19)30-22(28)14-13-21(27)26-16-15-20(24-26)18-9-5-3-6-10-18/h3-12,17H,13-16H2,1-2H3.
What are the key properties of [1-(N-methylanilino)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate?
[1-(N-methylanilino)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate has a molecular weight of 407.47 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(N-methylanilino)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate is sourced from PubChem (CID 42900061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).