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

C18H18N2O3S — CID 7962986

IUPAC2-oxopropyl 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
SMILESCC(=O)COC(=O)c1cc2c(C)nn(Cc3ccc(C)cc3)c2s1
InChIInChI=1S/C18H18N2O3S/c1-11-4-6-14(7-5-11)9-20-17-15(13(3)19-20)8-16(24-17)18(22)23-10-12(2)21/h4-8H,9-10H2,1-3H3
InChIKeyNQJCBYZKHZMBBT-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.51
Rot. Bonds5

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

2-oxopropyl 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 7962986) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-oxopropyl 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name2-oxopropyl 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
PubChem CID7962986
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name2-oxopropyl 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
SMILESCC(=O)COC(=O)c1cc2c(C)nn(Cc3ccc(C)cc3)c2s1
InChIInChI=1S/C18H18N2O3S/c1-11-4-6-14(7-5-11)9-20-17-15(13(3)19-20)8-16(24-17)18(22)23-10-12(2)21/h4-8H,9-10H2,1-3H3
InChIKeyNQJCBYZKHZMBBT-UHFFFAOYSA-N
XLogP3.51
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3,3-dimethyl-2-oxobutyl) 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7484238
[2-(methylcarbamoylamino)-2-oxoethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7484187
(2-oxo-2-piperidin-1-ylethyl) 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7484259
[2-(cyclopropylamino)-2-oxoethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7962993
[2-(butan-2-ylamino)-2-oxoethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 18078979
(2-amino-2-oxoethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2122510
[(2S)-1-amino-1-oxopropan-2-yl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7484195
[(3S)-3-cyano-4-imino-2-oxopentyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7247388
2-(4-methoxyphenyl)ethyl 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7484205
(3,3-dimethyl-2-oxobutyl) 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 8633622
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 29352650
(2-oxo-2-piperidin-1-ylethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2526960

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of 2-oxopropyl 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate (CID 7962986) is 2-oxopropyl 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for 2-oxopropyl 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for 2-oxopropyl 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate is CC(=O)COC(=O)c1cc2c(C)nn(Cc3ccc(C)cc3)c2s1.
What is the InChIKey of 2-oxopropyl 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is NQJCBYZKHZMBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-11-4-6-14(7-5-11)9-20-17-15(13(3)19-20)8-16(24-17)18(22)23-10-12(2)21/h4-8H,9-10H2,1-3H3.
What are the key properties of 2-oxopropyl 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate?
2-oxopropyl 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 342.42 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 7962986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).