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

C22H21N3O4 — CID 2588509

IUPAC[2-(2-acetylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(-n2nc(C)cc2C)cc1
InChIInChI=1S/C22H21N3O4/c1-14-12-15(2)25(24-14)18-10-8-17(9-11-18)22(28)29-13-21(27)23-20-7-5-4-6-19(20)16(3)26/h4-12H,13H2,1-3H3,(H,23,27)
InChIKeyMWUCJPPAQBRUSY-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.49
Rot. Bonds6

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

[2-(2-acetylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 2588509) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is [2-(2-acetylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-(2-acetylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID2588509
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name[2-(2-acetylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(-n2nc(C)cc2C)cc1
InChIInChI=1S/C22H21N3O4/c1-14-12-15(2)25(24-14)18-10-8-17(9-11-18)22(28)29-13-21(27)23-20-7-5-4-6-19(20)16(3)26/h4-12H,13H2,1-3H3,(H,23,27)
InChIKeyMWUCJPPAQBRUSY-UHFFFAOYSA-N
XLogP3.49
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[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-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 28577509
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 42964521
[2-(benzylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2588629
[2-(2-acetylanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 2408217
[2-(2-acetylanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 2631779
benzyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 799986
[2-(2-acetylanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 17419624
[2-(2-acetylanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 2406749
[2-(2-acetylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670960
prop-2-enyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 50887443

Frequently Asked Questions

What is the IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (CID 2588509) is [2-(2-acetylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for [2-(2-acetylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for [2-(2-acetylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is CC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(-n2nc(C)cc2C)cc1.
What is the InChIKey of [2-(2-acetylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is MWUCJPPAQBRUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-14-12-15(2)25(24-14)18-10-8-17(9-11-18)22(28)29-13-21(27)23-20-7-5-4-6-19(20)16(3)26/h4-12H,13H2,1-3H3,(H,23,27).
What are the key properties of [2-(2-acetylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
[2-(2-acetylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 391.43 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 2588509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).