[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate

C26H21N3O5 — CID 2365021

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
SMILESO=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C26H21N3O5/c30-24(27-14-18-11-12-22-23(13-18)34-17-33-22)16-32-26(31)21-15-29(20-9-5-2-6-10-20)28-25(21)19-7-3-1-4-8-19/h1-13,15H,14,16-17H2,(H,27,30)
InChIKeyMXBVOLSQSLZMDU-UHFFFAOYSA-N
MW455.47 g/mol
LogP3.74
Rot. Bonds7

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate (PubChem CID 2365021) has the molecular formula C26H21N3O5 and a molecular weight of 455.47 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
PubChem CID2365021
Molecular FormulaC26H21N3O5
Molecular Weight455.47 g/mol
Exact Mass455.15
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
SMILESO=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C26H21N3O5/c30-24(27-14-18-11-12-22-23(13-18)34-17-33-22)16-32-26(31)21-15-29(20-9-5-2-6-10-20)28-25(21)19-7-3-1-4-8-19/h1-13,15H,14,16-17H2,(H,27,30)
InChIKeyMXBVOLSQSLZMDU-UHFFFAOYSA-N
XLogP3.74
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-phenylbenzoate
CID 2373982
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] benzoate
CID 5115531
[2-(butylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 2434472
[2-(cyclopropylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 2580715
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855028
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2540306
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2,5-dimethoxyphenyl)-1-phenylpyrazol-4-yl]propanamide
CID 46295856
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] isoquinoline-1-carboxylate
CID 71823403
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-amino-3-chlorobenzoate
CID 17414414
3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[[4-(dimethylamino)phenyl]methyl]propanamide
CID 50768301
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2352568
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2357345

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate (CID 2365021) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate is O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate?
The InChIKey is MXBVOLSQSLZMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O5/c30-24(27-14-18-11-12-22-23(13-18)34-17-33-22)16-32-26(31)21-15-29(20-9-5-2-6-10-20)28-25(21)19-7-3-1-4-8-19/h1-13,15H,14,16-17H2,(H,27,30).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate has a molecular weight of 455.47 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate is sourced from PubChem (CID 2365021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).