ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]pyrazole-4-carboxylate

C21H25N5O4 — CID 56858029

IUPACethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc3c(c2)OCCO3)c1CN(C)CCn1cccn1
InChIInChI=1S/C21H25N5O4/c1-3-28-21(27)17-14-23-26(16-5-6-19-20(13-16)30-12-11-29-19)18(17)15-24(2)9-10-25-8-4-7-22-25/h4-8,13-14H,3,9-12,15H2,1-2H3
InChIKeyDRLSYKKQJNAOEH-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.15
Rot. Bonds8

About ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]pyrazole-4-carboxylate

ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]pyrazole-4-carboxylate (PubChem CID 56858029) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]pyrazole-4-carboxylate
PubChem CID56858029
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Nameethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc3c(c2)OCCO3)c1CN(C)CCn1cccn1
InChIInChI=1S/C21H25N5O4/c1-3-28-21(27)17-14-23-26(16-5-6-19-20(13-16)30-12-11-29-19)18(17)15-24(2)9-10-25-8-4-7-22-25/h4-8,13-14H,3,9-12,15H2,1-2H3
InChIKeyDRLSYKKQJNAOEH-UHFFFAOYSA-N
XLogP2.15
TPSA83.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]pyrazole-4-carboxylate with MolForge

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Related Compounds

ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[(3S)-3-hydroxypiperidin-1-yl]methyl]pyrazole-4-carboxylate
CID 125171295
ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(1-thiophen-2-ylpropylamino)methyl]pyrazole-4-carboxylate
CID 45207047
ethyl 5-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46363391
ethyl 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505386
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-pyrazol-1-ylethanamine
CID 50970555
1-(1,3-benzodioxol-5-yl)-5-ethylpyrazole-4-carboxylic acid
CID 82361143
ethyl 1-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 31975222
ethyl 1-methyl-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]pyrazole-4-carboxylate
CID 116631787
ethyl 1-(4-methylphenyl)-5-propylpyrazole-4-carboxylate
CID 63235066
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate
CID 55646462
ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate
CID 138479505
diethyl 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarboxylate
CID 3590202

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]pyrazole-4-carboxylate (CID 56858029) is ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc3c(c2)OCCO3)c1CN(C)CCn1cccn1.
What is the InChIKey of ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]pyrazole-4-carboxylate?
The InChIKey is DRLSYKKQJNAOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-3-28-21(27)17-14-23-26(16-5-6-19-20(13-16)30-12-11-29-19)18(17)15-24(2)9-10-25-8-4-7-22-25/h4-8,13-14H,3,9-12,15H2,1-2H3.
What are the key properties of ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]pyrazole-4-carboxylate?
ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]pyrazole-4-carboxylate has a molecular weight of 411.46 g/mol, XLogP of 2.15, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 56858029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).