[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-5-carboxylate

C27H23N3O5 — CID 5207104

IUPAC[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-5-carboxylate
SMILESCC(OC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C27H23N3O5/c1-18(26(31)28-20-12-13-24-25(16-20)34-15-14-33-24)35-27(32)23-17-22(19-8-4-2-5-9-19)29-30(23)21-10-6-3-7-11-21/h2-13,16-18H,14-15H2,1H3,(H,28,31)
InChIKeyQVHCMULGASRZGP-UHFFFAOYSA-N
MW469.50 g/mol
LogP4.49
Rot. Bonds6

About [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-5-carboxylate

[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-5-carboxylate (PubChem CID 5207104) has the molecular formula C27H23N3O5 and a molecular weight of 469.50 g/mol. Its IUPAC name is [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-5-carboxylate
PubChem CID5207104
Molecular FormulaC27H23N3O5
Molecular Weight469.50 g/mol
Exact Mass469.16
IUPAC Name[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-5-carboxylate
SMILESCC(OC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C27H23N3O5/c1-18(26(31)28-20-12-13-24-25(16-20)34-15-14-33-24)35-27(32)23-17-22(19-8-4-2-5-9-19)29-30(23)21-10-6-3-7-11-21/h2-13,16-18H,14-15H2,1H3,(H,28,31)
InChIKeyQVHCMULGASRZGP-UHFFFAOYSA-N
XLogP4.49
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-5-carboxylate with MolForge

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Related Compounds

[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1,3-diphenylpyrazole-5-carboxylate
CID 4856521
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 17477566
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-phenylbenzoate
CID 7749710
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 42969238
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-iodobenzoate
CID 2509588
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 2103722
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 46827242
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 41179911
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-5-carboxylate
CID 7211158
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 46811615
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 42972240
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874730

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-5-carboxylate?
The IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-5-carboxylate (CID 5207104) is [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-5-carboxylate.
What is the SMILES notation for [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-5-carboxylate?
The canonical SMILES for [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-5-carboxylate is CC(OC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-5-carboxylate?
The InChIKey is QVHCMULGASRZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O5/c1-18(26(31)28-20-12-13-24-25(16-20)34-15-14-33-24)35-27(32)23-17-22(19-8-4-2-5-9-19)29-30(23)21-10-6-3-7-11-21/h2-13,16-18H,14-15H2,1H3,(H,28,31).
What are the key properties of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-5-carboxylate?
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-5-carboxylate has a molecular weight of 469.50 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-5-carboxylate is sourced from PubChem (CID 5207104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).