(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate

C16H20N4O3S — CID 18169695

IUPAC(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate
SMILESCCc1nnc(COC(=O)c2cc3c(C)nn(CC(C)C)c3s2)o1
InChIInChI=1S/C16H20N4O3S/c1-5-13-17-18-14(23-13)8-22-16(21)12-6-11-10(4)19-20(7-9(2)3)15(11)24-12/h6,9H,5,7-8H2,1-4H3
InChIKeyBRUIKQPKBYZLGA-UHFFFAOYSA-N
MW348.43 g/mol
LogP3.36
Rot. Bonds6

About (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate

(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 18169695) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate
PubChem CID18169695
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate
SMILESCCc1nnc(COC(=O)c2cc3c(C)nn(CC(C)C)c3s2)o1
InChIInChI=1S/C16H20N4O3S/c1-5-13-17-18-14(23-13)8-22-16(21)12-6-11-10(4)19-20(7-9(2)3)15(11)24-12/h6,9H,5,7-8H2,1-4H3
InChIKeyBRUIKQPKBYZLGA-UHFFFAOYSA-N
XLogP3.36
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 18130405
[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate
CID 18284492
[2-(dimethylamino)-2-oxo-1-phenylethyl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate
CID 18199331
[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate
CID 18291572
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16527319
[(2S)-1-amino-1-oxopropan-2-yl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7484195
[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate
CID 16589272
(2-amino-2-oxoethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2122510
3-methyl-N-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 51127316
[2-(butan-2-ylamino)-2-oxoethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 18078979
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 24658596
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 25489193

Frequently Asked Questions

What is the IUPAC name of (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate (CID 18169695) is (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate is CCc1nnc(COC(=O)c2cc3c(C)nn(CC(C)C)c3s2)o1.
What is the InChIKey of (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is BRUIKQPKBYZLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-5-13-17-18-14(23-13)8-22-16(21)12-6-11-10(4)19-20(7-9(2)3)15(11)24-12/h6,9H,5,7-8H2,1-4H3.
What are the key properties of (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate?
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 348.43 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 18169695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).