tert-butyl 1-[4-(2-methoxy-2-oxoethyl)phenyl]-5-propylsulfanylpyrazole-4-carboxylate

C20H26N2O4S — CID 59516103

IUPACtert-butyl 1-[4-(2-methoxy-2-oxoethyl)phenyl]-5-propylsulfanylpyrazole-4-carboxylate
SMILESCCCSc1c(C(=O)OC(C)(C)C)cnn1-c1ccc(CC(=O)OC)cc1
InChIInChI=1S/C20H26N2O4S/c1-6-11-27-18-16(19(24)26-20(2,3)4)13-21-22(18)15-9-7-14(8-10-15)12-17(23)25-5/h7-10,13H,6,11-12H2,1-5H3
InChIKeyYLDQOFPLPHWLTM-UHFFFAOYSA-N
MW390.51 g/mol
LogP4.05
Rot. Bonds7

About tert-butyl 1-[4-(2-methoxy-2-oxoethyl)phenyl]-5-propylsulfanylpyrazole-4-carboxylate

tert-butyl 1-[4-(2-methoxy-2-oxoethyl)phenyl]-5-propylsulfanylpyrazole-4-carboxylate (PubChem CID 59516103) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is tert-butyl 1-[4-(2-methoxy-2-oxoethyl)phenyl]-5-propylsulfanylpyrazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[4-(2-methoxy-2-oxoethyl)phenyl]-5-propylsulfanylpyrazole-4-carboxylate
PubChem CID59516103
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Nametert-butyl 1-[4-(2-methoxy-2-oxoethyl)phenyl]-5-propylsulfanylpyrazole-4-carboxylate
SMILESCCCSc1c(C(=O)OC(C)(C)C)cnn1-c1ccc(CC(=O)OC)cc1
InChIInChI=1S/C20H26N2O4S/c1-6-11-27-18-16(19(24)26-20(2,3)4)13-21-22(18)15-9-7-14(8-10-15)12-17(23)25-5/h7-10,13H,6,11-12H2,1-5H3
InChIKeyYLDQOFPLPHWLTM-UHFFFAOYSA-N
XLogP4.05
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[4-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]phenyl]acetate
CID 59516070
tert-butyl 1-(4-chlorophenyl)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-4-carboxylate
CID 150162213
methyl 4-[4-(oxan-4-ylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoate
CID 59516099
methyl 4-[4-[2-adamantyl(methylsulfonyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoate
CID 90844705
4-[4-[(5-methoxy-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid
CID 71453634
methyl 2-(4-chlorosulfanylphenyl)acetate
CID 143520088
methyl 2-[4-(4-ethylphenyl)phenyl]acetate
CID 20610301
methyl 2-(4-methylsulfanylphenyl)acetate
CID 12067662
1-[4-(carboxymethyl)phenyl]-5-methylpyrazole-4-carboxylic acid
CID 82361094
methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylpyrazole-4-carboxylate
CID 91654872
4-[4-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid
CID 25007441
ethyl 5-amino-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-4-carboxylate
CID 130300143

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[4-(2-methoxy-2-oxoethyl)phenyl]-5-propylsulfanylpyrazole-4-carboxylate?
The IUPAC name of tert-butyl 1-[4-(2-methoxy-2-oxoethyl)phenyl]-5-propylsulfanylpyrazole-4-carboxylate (CID 59516103) is tert-butyl 1-[4-(2-methoxy-2-oxoethyl)phenyl]-5-propylsulfanylpyrazole-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[4-(2-methoxy-2-oxoethyl)phenyl]-5-propylsulfanylpyrazole-4-carboxylate?
The canonical SMILES for tert-butyl 1-[4-(2-methoxy-2-oxoethyl)phenyl]-5-propylsulfanylpyrazole-4-carboxylate is CCCSc1c(C(=O)OC(C)(C)C)cnn1-c1ccc(CC(=O)OC)cc1.
What is the InChIKey of tert-butyl 1-[4-(2-methoxy-2-oxoethyl)phenyl]-5-propylsulfanylpyrazole-4-carboxylate?
The InChIKey is YLDQOFPLPHWLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-6-11-27-18-16(19(24)26-20(2,3)4)13-21-22(18)15-9-7-14(8-10-15)12-17(23)25-5/h7-10,13H,6,11-12H2,1-5H3.
What are the key properties of tert-butyl 1-[4-(2-methoxy-2-oxoethyl)phenyl]-5-propylsulfanylpyrazole-4-carboxylate?
tert-butyl 1-[4-(2-methoxy-2-oxoethyl)phenyl]-5-propylsulfanylpyrazole-4-carboxylate has a molecular weight of 390.51 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[4-(2-methoxy-2-oxoethyl)phenyl]-5-propylsulfanylpyrazole-4-carboxylate is sourced from PubChem (CID 59516103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).