1-(4-fluorophenyl)-3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]thieno[3,2-d]pyrazole-5-carboxamide

C17H14F4N4O2S — CID 60544842

IUPAC1-(4-fluorophenyl)-3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c2sc(C(=O)NCC(=O)NCC(F)(F)F)cc12
InChIInChI=1S/C17H14F4N4O2S/c1-9-12-6-13(15(27)22-7-14(26)23-8-17(19,20)21)28-16(12)25(24-9)11-4-2-10(18)3-5-11/h2-6H,7-8H2,1H3,(H,22,27)(H,23,26)
InChIKeyIKHFEMRVQXXDIH-UHFFFAOYSA-N
MW414.38 g/mol
LogP2.94
Rot. Bonds5

About 1-(4-fluorophenyl)-3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]thieno[3,2-d]pyrazole-5-carboxamide

1-(4-fluorophenyl)-3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 60544842) has the molecular formula C17H14F4N4O2S and a molecular weight of 414.38 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID60544842
Molecular FormulaC17H14F4N4O2S
Molecular Weight414.38 g/mol
Exact Mass414.08
IUPAC Name1-(4-fluorophenyl)-3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c2sc(C(=O)NCC(=O)NCC(F)(F)F)cc12
InChIInChI=1S/C17H14F4N4O2S/c1-9-12-6-13(15(27)22-7-14(26)23-8-17(19,20)21)28-16(12)25(24-9)11-4-2-10(18)3-5-11/h2-6H,7-8H2,1H3,(H,22,27)(H,23,26)
InChIKeyIKHFEMRVQXXDIH-UHFFFAOYSA-N
XLogP2.94
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 55811805
methyl 2-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]acetate
CID 27682291
1-(4-fluorophenyl)-N-(2-hydroxyethyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 78794561
N-(3-aminopropyl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 119404788
1-(4-fluorophenyl)-N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 46636549
N-(3-aminobutyl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 119494763
N-(3-ethoxypropyl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 24502697
1-(4-fluorophenyl)-3-methyl-N-(2-piperazin-1-ylethyl)thieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 119444771
N-(2-amino-2-methylpropyl)-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 119626981
1-(4-fluorophenyl)-3-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 33426862
N-(3-fluorophenyl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 53008862
1-(4-bromophenyl)-N-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 3882124

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]thieno[3,2-d]pyrazole-5-carboxamide (CID 60544842) is 1-(4-fluorophenyl)-3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]thieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)NCC(=O)NCC(F)(F)F)cc12.
What is the InChIKey of 1-(4-fluorophenyl)-3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is IKHFEMRVQXXDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4N4O2S/c1-9-12-6-13(15(27)22-7-14(26)23-8-17(19,20)21)28-16(12)25(24-9)11-4-2-10(18)3-5-11/h2-6H,7-8H2,1H3,(H,22,27)(H,23,26).
What are the key properties of 1-(4-fluorophenyl)-3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]thieno[3,2-d]pyrazole-5-carboxamide?
1-(4-fluorophenyl)-3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 414.38 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 60544842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).