N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide

C22H19N3O4S — CID 55804996

IUPACN-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(C)c2sc(C(=O)Nc3cccc(COc4ccc5c(c4)OCO5)c3)cc12
InChIInChI=1S/C22H19N3O4S/c1-13-17-10-20(30-22(17)25(2)24-13)21(26)23-15-5-3-4-14(8-15)11-27-16-6-7-18-19(9-16)29-12-28-18/h3-10H,11-12H2,1-2H3,(H,23,26)
InChIKeyPTFMGYMDRYWTQZ-UHFFFAOYSA-N
MW421.48 g/mol
LogP4.50
Rot. Bonds5

About N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide

N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 55804996) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID55804996
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC NameN-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(C)c2sc(C(=O)Nc3cccc(COc4ccc5c(c4)OCO5)c3)cc12
InChIInChI=1S/C22H19N3O4S/c1-13-17-10-20(30-22(17)25(2)24-13)21(26)23-15-5-3-4-14(8-15)11-27-16-6-7-18-19(9-16)29-12-28-18/h3-10H,11-12H2,1-2H3,(H,23,26)
InChIKeyPTFMGYMDRYWTQZ-UHFFFAOYSA-N
XLogP4.50
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-methoxybenzamide
CID 55804746
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 51324007
N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-2-(cyclopropylmethylamino)acetamide;hydrochloride
CID 119729227
N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-2-methyl-3-(methylamino)propanamide
CID 119729232
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 51314651
1,3-dimethyl-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 30806845
1-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-pentylurea
CID 52641021
2-amino-N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]pentanamide
CID 119292475
1-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-(3-methylbutyl)urea
CID 52641109
2-amino-N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-methoxypropanamide
CID 120986488
methyl 2-[4-[[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]carbamoyl]-2-methoxyphenoxy]acetate
CID 55805067
N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 55804680

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide (CID 55804996) is N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(C)c2sc(C(=O)Nc3cccc(COc4ccc5c(c4)OCO5)c3)cc12.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is PTFMGYMDRYWTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-13-17-10-20(30-22(17)25(2)24-13)21(26)23-15-5-3-4-14(8-15)11-27-16-6-7-18-19(9-16)29-12-28-18/h3-10H,11-12H2,1-2H3,(H,23,26).
What are the key properties of N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide?
N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 421.48 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 55804996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).