1-benzyl-3-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[3,2-d]pyrazole-5-carboxamide

C22H19F3N4O2S — CID 112819675

IUPAC1-benzyl-3-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccccc2)c2sc(C(=O)NCc3cccnc3OCC(F)(F)F)cc12
InChIInChI=1S/C22H19F3N4O2S/c1-14-17-10-18(32-21(17)29(28-14)12-15-6-3-2-4-7-15)19(30)27-11-16-8-5-9-26-20(16)31-13-22(23,24)25/h2-10H,11-13H2,1H3,(H,27,30)
InChIKeyALEQSPZUAYNWTR-UHFFFAOYSA-N
MW460.48 g/mol
LogP4.72
Rot. Bonds7

About 1-benzyl-3-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[3,2-d]pyrazole-5-carboxamide

1-benzyl-3-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 112819675) has the molecular formula C22H19F3N4O2S and a molecular weight of 460.48 g/mol. Its IUPAC name is 1-benzyl-3-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-3-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID112819675
Molecular FormulaC22H19F3N4O2S
Molecular Weight460.48 g/mol
Exact Mass460.12
IUPAC Name1-benzyl-3-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccccc2)c2sc(C(=O)NCc3cccnc3OCC(F)(F)F)cc12
InChIInChI=1S/C22H19F3N4O2S/c1-14-17-10-18(32-21(17)29(28-14)12-15-6-3-2-4-7-15)19(30)27-11-16-8-5-9-26-20(16)31-13-22(23,24)25/h2-10H,11-13H2,1H3,(H,27,30)
InChIKeyALEQSPZUAYNWTR-UHFFFAOYSA-N
XLogP4.72
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 9050180
1-benzyl-3-methyl-N-[(2-nitrophenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 112836005
N-(2-benzamidoethyl)-1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 24659947
5-chloro-1-[(2-chlorophenyl)methyl]-3-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrazole-4-carboxamide
CID 46400897
methyl 3-[(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoate
CID 26923771
1-benzyl-N-[2-(dimethylamino)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 18778103
1-benzyl-N-[2-(diethylamino)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 17442326
1-benzyl-N-(4,4-difluoro-3-hydroxybutyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 146108586
1-benzyl-3-methyl-N-quinolin-6-ylthieno[3,2-d]pyrazole-5-carboxamide
CID 112833650
1-benzyl-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 112765265
1,3-dimethyl-N-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 78891140
1-benzyl-N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 112836143

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 1-benzyl-3-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[3,2-d]pyrazole-5-carboxamide (CID 112819675) is 1-benzyl-3-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1-benzyl-3-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 1-benzyl-3-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(Cc2ccccc2)c2sc(C(=O)NCc3cccnc3OCC(F)(F)F)cc12.
What is the InChIKey of 1-benzyl-3-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is ALEQSPZUAYNWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O2S/c1-14-17-10-18(32-21(17)29(28-14)12-15-6-3-2-4-7-15)19(30)27-11-16-8-5-9-26-20(16)31-13-22(23,24)25/h2-10H,11-13H2,1H3,(H,27,30).
What are the key properties of 1-benzyl-3-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[3,2-d]pyrazole-5-carboxamide?
1-benzyl-3-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 460.48 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 112819675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).