[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate

C21H19N3O5 — CID 8553397

IUPAC[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
SMILESCc1ccnn1-c1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H19N3O5/c1-13-9-10-22-24(13)17-6-3-15(4-7-17)21(26)29-14(2)20(25)23-16-5-8-18-19(11-16)28-12-27-18/h3-11,14H,12H2,1-2H3,(H,23,25)/t14-/m1/s1
InChIKeyVRABZAZKMNCAGX-CQSZACIVSA-N
MW393.40 g/mol
LogP3.09
Rot. Bonds5

About [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate

[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate (PubChem CID 8553397) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
PubChem CID8553397
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
SMILESCc1ccnn1-c1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H19N3O5/c1-13-9-10-22-24(13)17-6-3-15(4-7-17)21(26)29-14(2)20(25)23-16-5-8-18-19(11-16)28-12-27-18/h3-11,14H,12H2,1-2H3,(H,23,25)/t14-/m1/s1
InChIKeyVRABZAZKMNCAGX-CQSZACIVSA-N
XLogP3.09
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate with MolForge

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Related Compounds

[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2588534
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-pyrrol-1-ylbenzoate
CID 40556695
[(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-chlorobenzoate
CID 2629281
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 42902670
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7404656
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-formylbenzoate
CID 7669494
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 46795614
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(2-methylpropyl)benzoate
CID 8538058
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 7744703
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2556565
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 2514923

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate?
The IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate (CID 8553397) is [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate.
What is the SMILES notation for [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate?
The canonical SMILES for [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate is Cc1ccnn1-c1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate?
The InChIKey is VRABZAZKMNCAGX-CQSZACIVSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-13-9-10-22-24(13)17-6-3-15(4-7-17)21(26)29-14(2)20(25)23-16-5-8-18-19(11-16)28-12-27-18/h3-11,14H,12H2,1-2H3,(H,23,25)/t14-/m1/s1.
What are the key properties of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate?
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate has a molecular weight of 393.40 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate is sourced from PubChem (CID 8553397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).