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

C17H17N3O3S — CID 51324007

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(C)c2sc(C(=O)NC(C)c3ccc4c(c3)OCO4)cc12
InChIInChI=1S/C17H17N3O3S/c1-9(11-4-5-13-14(6-11)23-8-22-13)18-16(21)15-7-12-10(2)19-20(3)17(12)24-15/h4-7,9H,8H2,1-3H3,(H,18,21)
InChIKeyGBXRPLBSMVCMJB-UHFFFAOYSA-N
MW343.41 g/mol
LogP3.16
Rot. Bonds3

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

N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 51324007) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID51324007
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(C)c2sc(C(=O)NC(C)c3ccc4c(c3)OCO4)cc12
InChIInChI=1S/C17H17N3O3S/c1-9(11-4-5-13-14(6-11)23-8-22-13)18-16(21)15-7-12-10(2)19-20(3)17(12)24-15/h4-7,9H,8H2,1-3H3,(H,18,21)
InChIKeyGBXRPLBSMVCMJB-UHFFFAOYSA-N
XLogP3.16
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-(3-chlorophenyl)ethyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 25488173
1,3-dimethyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 41448100
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 20857609
(2R)-2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoic acid
CID 54990433
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 47019152
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 51314651
N-[(1R)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 97067373
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-methylthiophene-2-carboxamide
CID 843900
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 18143477
N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 55804996
3-methyl-1-phenyl-N-[(1R)-1-phenylethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 29096780
N,1,3-trimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 60708571

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide (CID 51324007) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(C)c2sc(C(=O)NC(C)c3ccc4c(c3)OCO4)cc12.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is GBXRPLBSMVCMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-9(11-4-5-13-14(6-11)23-8-22-13)18-16(21)15-7-12-10(2)19-20(3)17(12)24-15/h4-7,9H,8H2,1-3H3,(H,18,21).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 343.41 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 51324007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).