(2-amino-2-oxoethyl) 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate

C17H17N3O3S — CID 2503368

IUPAC(2-amino-2-oxoethyl) 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1ccc(Cn2nc(C)c3cc(C(=O)OCC(N)=O)sc32)cc1
InChIInChI=1S/C17H17N3O3S/c1-10-3-5-12(6-4-10)8-20-16-13(11(2)19-20)7-14(24-16)17(22)23-9-15(18)21/h3-7H,8-9H2,1-2H3,(H2,18,21)
InChIKeyBKAZKZISIUADHZ-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.41
Rot. Bonds5

About (2-amino-2-oxoethyl) 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate

(2-amino-2-oxoethyl) 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 2503368) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
PubChem CID2503368
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name(2-amino-2-oxoethyl) 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1ccc(Cn2nc(C)c3cc(C(=O)OCC(N)=O)sc32)cc1
InChIInChI=1S/C17H17N3O3S/c1-10-3-5-12(6-4-10)8-20-16-13(11(2)19-20)7-14(24-16)17(22)23-9-15(18)21/h3-7H,8-9H2,1-2H3,(H2,18,21)
InChIKeyBKAZKZISIUADHZ-UHFFFAOYSA-N
XLogP2.41
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2-amino-2-oxoethyl) 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate with MolForge

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Related Compounds

Methyl 3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylate
CID 652252
ethyl 3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylate
CID 678008
methyl 1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylate
CID 2807378
1-Benzyl-3-methyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid
CID 2363686
(2-Amino-2-oxoethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2122510
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2999594
4-[(1-Cyclohexyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]benzoic acid
CID 57698140
Ethyl 4-[(1-cyclohexyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]benzoate
CID 57698147
ethyl 4-(3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxamido)benzoate
CID 1034988
Ethyl 5-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-methylthiophene-2-carboxylate
CID 2086975
[2-(Methylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[2,3-c]pyrazole-5-carboxylate
CID 2102767
(2-Oxo-2-piperidin-1-ylethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2346824

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of (2-amino-2-oxoethyl) 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate (CID 2503368) is (2-amino-2-oxoethyl) 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for (2-amino-2-oxoethyl) 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for (2-amino-2-oxoethyl) 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate is Cc1ccc(Cn2nc(C)c3cc(C(=O)OCC(N)=O)sc32)cc1.
What is the InChIKey of (2-amino-2-oxoethyl) 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is BKAZKZISIUADHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-10-3-5-12(6-4-10)8-20-16-13(11(2)19-20)7-14(24-16)17(22)23-9-15(18)21/h3-7H,8-9H2,1-2H3,(H2,18,21).
What are the key properties of (2-amino-2-oxoethyl) 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate?
(2-amino-2-oxoethyl) 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 343.41 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 2503368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).