[2-(benzylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate

C21H21N3O3 — CID 2588629

IUPAC[2-(benzylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)NCc3ccccc3)cc2)n1
InChIInChI=1S/C21H21N3O3/c1-15-12-16(2)24(23-15)19-10-8-18(9-11-19)21(26)27-14-20(25)22-13-17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3,(H,22,25)
InChIKeyHXPQVFHLMYNSPF-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.96
Rot. Bonds6

About [2-(benzylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate

[2-(benzylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 2588629) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID2588629
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name[2-(benzylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)NCc3ccccc3)cc2)n1
InChIInChI=1S/C21H21N3O3/c1-15-12-16(2)24(23-15)19-10-8-18(9-11-19)21(26)27-14-20(25)22-13-17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3,(H,22,25)
InChIKeyHXPQVFHLMYNSPF-UHFFFAOYSA-N
XLogP2.96
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 799986
[2-(2-acetylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2588509
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 55419042
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 28577509
[2-(N-ethylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2588675
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 42964521
[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 16591433
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2116950
[2-(benzylamino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538376
4-(3,5-dimethylpyrazol-1-yl)-N-[(4-methylphenyl)methyl]benzamide
CID 9112873
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2588523
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2512294

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (CID 2588629) is [2-(benzylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)NCc3ccccc3)cc2)n1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is HXPQVFHLMYNSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-15-12-16(2)24(23-15)19-10-8-18(9-11-19)21(26)27-14-20(25)22-13-17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3,(H,22,25).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
[2-(benzylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 363.42 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 2588629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).