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

C17H15F3N4O2S — CID 55811805

IUPAC3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)NCC(=O)NCC(F)(F)F)cc12
InChIInChI=1S/C17H15F3N4O2S/c1-10-12-7-13(15(26)21-8-14(25)22-9-17(18,19)20)27-16(12)24(23-10)11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H,21,26)(H,22,25)
InChIKeyQQUCJCSQONKVHA-UHFFFAOYSA-N
MW396.39 g/mol
LogP2.80
Rot. Bonds5

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

3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 55811805) has the molecular formula C17H15F3N4O2S and a molecular weight of 396.39 g/mol. Its IUPAC name is 3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID55811805
Molecular FormulaC17H15F3N4O2S
Molecular Weight396.39 g/mol
Exact Mass396.09
IUPAC Name3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)NCC(=O)NCC(F)(F)F)cc12
InChIInChI=1S/C17H15F3N4O2S/c1-10-12-7-13(15(26)21-8-14(25)22-9-17(18,19)20)27-16(12)24(23-10)11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H,21,26)(H,22,25)
InChIKeyQQUCJCSQONKVHA-UHFFFAOYSA-N
XLogP2.80
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)-3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 60544842
N-(2-amino-2-methylpropyl)-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 119626981
N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 27744208
2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]ethylcarbamic acid
CID 66819117
3-methyl-N-[7-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]heptyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 3134145
3-methyl-N'-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1-phenylthieno[3,2-d]pyrazole-5-carbohydrazide
CID 3226614
N-[(2-fluorophenyl)methyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 9107251
N-[2-(ethylamino)ethyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 119505833
N-(1-hydroxy-2-methylpropan-2-yl)-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 110878293
N-[3-(dimethylamino)propyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 78781187
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 87043423
diethyl-[2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]ethyl]azanium
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide (CID 55811805) is 3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(-c2ccccc2)c2sc(C(=O)NCC(=O)NCC(F)(F)F)cc12.
What is the InChIKey of 3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is QQUCJCSQONKVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2S/c1-10-12-7-13(15(26)21-8-14(25)22-9-17(18,19)20)27-16(12)24(23-10)11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H,21,26)(H,22,25).
What are the key properties of 3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 396.39 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 55811805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).