[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

C24H24FN3O3S — CID 2080063

IUPAC[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCCCn1c(C)cc(C(=O)COC(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)c1C
InChIInChI=1S/C24H24FN3O3S/c1-5-10-27-14(2)11-20(16(27)4)21(29)13-31-24(30)22-12-19-15(3)26-28(23(19)32-22)18-8-6-17(25)7-9-18/h6-9,11-12H,5,10,13H2,1-4H3
InChIKeyCHZGINQMKUSISP-UHFFFAOYSA-N
MW453.54 g/mol
LogP5.40
Rot. Bonds7

About [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 2080063) has the molecular formula C24H24FN3O3S and a molecular weight of 453.54 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID2080063
Molecular FormulaC24H24FN3O3S
Molecular Weight453.54 g/mol
Exact Mass453.15
IUPAC Name[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCCCn1c(C)cc(C(=O)COC(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)c1C
InChIInChI=1S/C24H24FN3O3S/c1-5-10-27-14(2)11-20(16(27)4)21(29)13-31-24(30)22-12-19-15(3)26-28(23(19)32-22)18-8-6-17(25)7-9-18/h6-9,11-12H,5,10,13H2,1-4H3
InChIKeyCHZGINQMKUSISP-UHFFFAOYSA-N
XLogP5.40
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 2080063) is [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is CCCn1c(C)cc(C(=O)COC(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is CHZGINQMKUSISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3S/c1-5-10-27-14(2)11-20(16(27)4)21(29)13-31-24(30)22-12-19-15(3)26-28(23(19)32-22)18-8-6-17(25)7-9-18/h6-9,11-12H,5,10,13H2,1-4H3.
What are the key properties of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 453.54 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 2080063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).