[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate

C22H24FN3O3S — CID 16589272

IUPAC[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(CC(C)C)c2sc(C(=O)OC(C(=O)NC3CC3)c3ccc(F)cc3)cc12
InChIInChI=1S/C22H24FN3O3S/c1-12(2)11-26-21-17(13(3)25-26)10-18(30-21)22(28)29-19(20(27)24-16-8-9-16)14-4-6-15(23)7-5-14/h4-7,10,12,16,19H,8-9,11H2,1-3H3,(H,24,27)
InChIKeySSTPOCGZGSQFFT-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.38
Rot. Bonds7

About [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate

[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 16589272) has the molecular formula C22H24FN3O3S and a molecular weight of 429.52 g/mol. Its IUPAC name is [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate
PubChem CID16589272
Molecular FormulaC22H24FN3O3S
Molecular Weight429.52 g/mol
Exact Mass429.15
IUPAC Name[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(CC(C)C)c2sc(C(=O)OC(C(=O)NC3CC3)c3ccc(F)cc3)cc12
InChIInChI=1S/C22H24FN3O3S/c1-12(2)11-26-21-17(13(3)25-26)10-18(30-21)22(28)29-19(20(27)24-16-8-9-16)14-4-6-15(23)7-5-14/h4-7,10,12,16,19H,8-9,11H2,1-3H3,(H,24,27)
InChIKeySSTPOCGZGSQFFT-UHFFFAOYSA-N
XLogP4.38
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate (CID 16589272) is [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(CC(C)C)c2sc(C(=O)OC(C(=O)NC3CC3)c3ccc(F)cc3)cc12.
What is the InChIKey of [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is SSTPOCGZGSQFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3S/c1-12(2)11-26-21-17(13(3)25-26)10-18(30-21)22(28)29-19(20(27)24-16-8-9-16)14-4-6-15(23)7-5-14/h4-7,10,12,16,19H,8-9,11H2,1-3H3,(H,24,27).
What are the key properties of [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate?
[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 429.52 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 16589272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).