ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(1-thiophen-2-ylpropylamino)methyl]pyrazole-4-carboxylate

C22H25N3O4S — CID 45207047

IUPACethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(1-thiophen-2-ylpropylamino)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc3c(c2)OCCO3)c1CNC(CC)c1cccs1
InChIInChI=1S/C22H25N3O4S/c1-3-17(21-6-5-11-30-21)23-14-18-16(22(26)27-4-2)13-24-25(18)15-7-8-19-20(12-15)29-10-9-28-19/h5-8,11-13,17,23H,3-4,9-10,14H2,1-2H3
InChIKeyOMJHJGVTTDYIDH-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.12
Rot. Bonds8

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

ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(1-thiophen-2-ylpropylamino)methyl]pyrazole-4-carboxylate (PubChem CID 45207047) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(1-thiophen-2-ylpropylamino)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(1-thiophen-2-ylpropylamino)methyl]pyrazole-4-carboxylate
PubChem CID45207047
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Nameethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(1-thiophen-2-ylpropylamino)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc3c(c2)OCCO3)c1CNC(CC)c1cccs1
InChIInChI=1S/C22H25N3O4S/c1-3-17(21-6-5-11-30-21)23-14-18-16(22(26)27-4-2)13-24-25(18)15-7-8-19-20(12-15)29-10-9-28-19/h5-8,11-13,17,23H,3-4,9-10,14H2,1-2H3
InChIKeyOMJHJGVTTDYIDH-UHFFFAOYSA-N
XLogP4.12
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]pyrazole-4-carboxylate
CID 56858029
ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[(3S)-3-hydroxypiperidin-1-yl]methyl]pyrazole-4-carboxylate
CID 125171295
ethyl 5-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46363391
1-(1,3-benzodioxol-5-yl)-5-ethylpyrazole-4-carboxylic acid
CID 82361143
ethyl 1-methyl-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]pyrazole-4-carboxylate
CID 116631787
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 8820003
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-ethyl-1-phenylpyrazole-4-carboxamide
CID 55569850
ethyl 5-[[1-(dimethylamino)propan-2-ylamino]methyl]-1-methylpyrazole-4-carboxylate
CID 116631467
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
ethyl 1-(4-methylphenyl)-5-propylpyrazole-4-carboxylate
CID 63235066
ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66580754
ethyl 1-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 31975222

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(1-thiophen-2-ylpropylamino)methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(1-thiophen-2-ylpropylamino)methyl]pyrazole-4-carboxylate (CID 45207047) is ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(1-thiophen-2-ylpropylamino)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(1-thiophen-2-ylpropylamino)methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(1-thiophen-2-ylpropylamino)methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc3c(c2)OCCO3)c1CNC(CC)c1cccs1.
What is the InChIKey of ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(1-thiophen-2-ylpropylamino)methyl]pyrazole-4-carboxylate?
The InChIKey is OMJHJGVTTDYIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-3-17(21-6-5-11-30-21)23-14-18-16(22(26)27-4-2)13-24-25(18)15-7-8-19-20(12-15)29-10-9-28-19/h5-8,11-13,17,23H,3-4,9-10,14H2,1-2H3.
What are the key properties of ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(1-thiophen-2-ylpropylamino)methyl]pyrazole-4-carboxylate?
ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(1-thiophen-2-ylpropylamino)methyl]pyrazole-4-carboxylate has a molecular weight of 427.53 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(1-thiophen-2-ylpropylamino)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 45207047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).