[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate

C22H22N4O4 — CID 8934571

IUPAC[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccc(C(N)=O)cc3)cc2)n1
InChIInChI=1S/C22H22N4O4/c1-13-12-14(2)26(25-13)19-10-6-17(7-11-19)22(29)30-15(3)21(28)24-18-8-4-16(5-9-18)20(23)27/h4-12,15H,1-3H3,(H2,23,27)(H,24,28)/t15-/m0/s1
InChIKeyYXBBEXJINBYJHQ-HNNXBMFYSA-N
MW406.44 g/mol
LogP2.77
Rot. Bonds6

About [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate

[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 8934571) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID8934571
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccc(C(N)=O)cc3)cc2)n1
InChIInChI=1S/C22H22N4O4/c1-13-12-14(2)26(25-13)19-10-6-17(7-11-19)22(29)30-15(3)21(28)24-18-8-4-16(5-9-18)20(23)27/h4-12,15H,1-3H3,(H2,23,27)(H,24,28)/t15-/m0/s1
InChIKeyYXBBEXJINBYJHQ-HNNXBMFYSA-N
XLogP2.77
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 42964529
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8553639
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2588534
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 42974100
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7274885
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 51903908
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 7860879
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842519
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717162
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8792159
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 7210477
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 55419042

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (CID 8934571) is [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is Cc1cc(C)n(-c2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccc(C(N)=O)cc3)cc2)n1.
What is the InChIKey of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is YXBBEXJINBYJHQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-13-12-14(2)26(25-13)19-10-6-17(7-11-19)22(29)30-15(3)21(28)24-18-8-4-16(5-9-18)20(23)27/h4-12,15H,1-3H3,(H2,23,27)(H,24,28)/t15-/m0/s1.
What are the key properties of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 406.44 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 8934571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).