ethyl 4-[[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]amino]-4-oxobutanoate

C17H18FN3O3S — CID 7484180

IUPACethyl 4-[[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1c2c(nn1-c1ccc(F)cc1)CSC2
InChIInChI=1S/C17H18FN3O3S/c1-2-24-16(23)8-7-15(22)19-17-13-9-25-10-14(13)20-21(17)12-5-3-11(18)4-6-12/h3-6H,2,7-10H2,1H3,(H,19,22)
InChIKeyVFKXPAAVYFOKTB-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.04
Rot. Bonds6

About ethyl 4-[[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]amino]-4-oxobutanoate

ethyl 4-[[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]amino]-4-oxobutanoate (PubChem CID 7484180) has the molecular formula C17H18FN3O3S and a molecular weight of 363.41 g/mol. Its IUPAC name is ethyl 4-[[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]amino]-4-oxobutanoate
PubChem CID7484180
Molecular FormulaC17H18FN3O3S
Molecular Weight363.41 g/mol
Exact Mass363.11
IUPAC Nameethyl 4-[[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1c2c(nn1-c1ccc(F)cc1)CSC2
InChIInChI=1S/C17H18FN3O3S/c1-2-24-16(23)8-7-15(22)19-17-13-9-25-10-14(13)20-21(17)12-5-3-11(18)4-6-12/h3-6H,2,7-10H2,1H3,(H,19,22)
InChIKeyVFKXPAAVYFOKTB-UHFFFAOYSA-N
XLogP3.04
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]amino]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]amino]-4-oxobutanoate (CID 7484180) is ethyl 4-[[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]amino]-4-oxobutanoate is CCOC(=O)CCC(=O)Nc1c2c(nn1-c1ccc(F)cc1)CSC2.
What is the InChIKey of ethyl 4-[[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]amino]-4-oxobutanoate?
The InChIKey is VFKXPAAVYFOKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3S/c1-2-24-16(23)8-7-15(22)19-17-13-9-25-10-14(13)20-21(17)12-5-3-11(18)4-6-12/h3-6H,2,7-10H2,1H3,(H,19,22).
What are the key properties of ethyl 4-[[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]amino]-4-oxobutanoate?
ethyl 4-[[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]amino]-4-oxobutanoate has a molecular weight of 363.41 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 7484180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).