1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide

C25H24ClN3O3S — CID 16548225

IUPAC1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCCN(Cc1ccc2c(c1)OCCO2)C(=O)c1cc2c(C)nn(Cc3ccccc3Cl)c2s1
InChIInChI=1S/C25H24ClN3O3S/c1-3-28(14-17-8-9-21-22(12-17)32-11-10-31-21)24(30)23-13-19-16(2)27-29(25(19)33-23)15-18-6-4-5-7-20(18)26/h4-9,12-13H,3,10-11,14-15H2,1-2H3
InChIKeyPEJXWXURSKTIPR-UHFFFAOYSA-N
MW482.01 g/mol
LogP5.54
Rot. Bonds6

About 1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide

1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 16548225) has the molecular formula C25H24ClN3O3S and a molecular weight of 482.01 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID16548225
Molecular FormulaC25H24ClN3O3S
Molecular Weight482.01 g/mol
Exact Mass481.12
IUPAC Name1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCCN(Cc1ccc2c(c1)OCCO2)C(=O)c1cc2c(C)nn(Cc3ccccc3Cl)c2s1
InChIInChI=1S/C25H24ClN3O3S/c1-3-28(14-17-8-9-21-22(12-17)32-11-10-31-21)24(30)23-13-19-16(2)27-29(25(19)33-23)15-18-6-4-5-7-20(18)26/h4-9,12-13H,3,10-11,14-15H2,1-2H3
InChIKeyPEJXWXURSKTIPR-UHFFFAOYSA-N
XLogP5.54
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.01
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 51314651
5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylthiophene-2-carboxamide
CID 30480240
1-[(2-chlorophenyl)methyl]-3-methyl-N-[2-(methylamino)ethyl]thieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 119502821
1-[(2-chlorophenyl)methyl]-N,3-dimethyl-N-(2-oxoazepan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide
CID 167855641
1-[(2-chlorophenyl)methyl]-3-methyl-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 16588011
1-benzyl-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 16552634
1-benzyl-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 2458708
1-[(4-chlorophenyl)methyl]-N-ethyl-3-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 137309628
1-[(2-chlorophenyl)methyl]-3-methyl-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide
CID 55613372
N-[(2S)-1-aminopropan-2-yl]-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 120507373
N-(3-aminobutyl)-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 119498006
(2-oxo-2-pyrrolidin-1-ylethyl) 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2099748

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide (CID 16548225) is 1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide is CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1cc2c(C)nn(Cc3ccccc3Cl)c2s1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is PEJXWXURSKTIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O3S/c1-3-28(14-17-8-9-21-22(12-17)32-11-10-31-21)24(30)23-13-19-16(2)27-29(25(19)33-23)15-18-6-4-5-7-20(18)26/h4-9,12-13H,3,10-11,14-15H2,1-2H3.
What are the key properties of 1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 482.01 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 16548225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).