[2-(2-cyanoethylamino)-2-oxoethyl] 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate

C19H17FN4O3S — CID 8633558

IUPAC[2-(2-cyanoethylamino)-2-oxoethyl] 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(Cc2ccc(F)cc2)c2sc(C(=O)OCC(=O)NCCC#N)cc12
InChIInChI=1S/C19H17FN4O3S/c1-12-15-9-16(19(26)27-11-17(25)22-8-2-7-21)28-18(15)24(23-12)10-13-3-5-14(20)6-4-13/h3-6,9H,2,8,10-11H2,1H3,(H,22,25)
InChIKeyVJNNGVBLVPQODH-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.78
Rot. Bonds7

About [2-(2-cyanoethylamino)-2-oxoethyl] 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate

[2-(2-cyanoethylamino)-2-oxoethyl] 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 8633558) has the molecular formula C19H17FN4O3S and a molecular weight of 400.44 g/mol. Its IUPAC name is [2-(2-cyanoethylamino)-2-oxoethyl] 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(2-cyanoethylamino)-2-oxoethyl] 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID8633558
Molecular FormulaC19H17FN4O3S
Molecular Weight400.44 g/mol
Exact Mass400.10
IUPAC Name[2-(2-cyanoethylamino)-2-oxoethyl] 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(Cc2ccc(F)cc2)c2sc(C(=O)OCC(=O)NCCC#N)cc12
InChIInChI=1S/C19H17FN4O3S/c1-12-15-9-16(19(26)27-11-17(25)22-8-2-7-21)28-18(15)24(23-12)10-13-3-5-14(20)6-4-13/h3-6,9H,2,8,10-11H2,1H3,(H,22,25)
InChIKeyVJNNGVBLVPQODH-UHFFFAOYSA-N
XLogP2.78
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3,3-dimethyl-2-oxobutyl) 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 8633622
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 8633563
1-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 27659162
[2-(methylcarbamoylamino)-2-oxoethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7484187
2-oxopropyl 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7962986
[(2R)-1-oxo-1-(propylamino)propan-2-yl] 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 8735914
(4-acetamidophenyl) 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 26187981
[2-(butan-2-ylamino)-2-oxoethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 18078979
[2-(cyclopropylamino)-2-oxoethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7962993
(2-amino-2-oxoethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2122510
[2-(2-methoxyethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2524764
1-[(4-fluorophenyl)methyl]-N-(4-methoxybutyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 55724715

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 8633558) is [2-(2-cyanoethylamino)-2-oxoethyl] 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [2-(2-cyanoethylamino)-2-oxoethyl] 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [2-(2-cyanoethylamino)-2-oxoethyl] 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)OCC(=O)NCCC#N)cc12.
What is the InChIKey of [2-(2-cyanoethylamino)-2-oxoethyl] 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is VJNNGVBLVPQODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O3S/c1-12-15-9-16(19(26)27-11-17(25)22-8-2-7-21)28-18(15)24(23-12)10-13-3-5-14(20)6-4-13/h3-6,9H,2,8,10-11H2,1H3,(H,22,25).
What are the key properties of [2-(2-cyanoethylamino)-2-oxoethyl] 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
[2-(2-cyanoethylamino)-2-oxoethyl] 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 400.44 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoethylamino)-2-oxoethyl] 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 8633558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).