ethyl 3-[3-[[1-[(1R)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate

C25H30FN3O3S — CID 90831443

IUPACethyl 3-[3-[[1-[(1R)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate
SMILESCCOC(=O)CCn1ccc(C=C2CN([C@@H](C(=O)C3CC3)c3ccccc3F)CCC2S)n1
InChIInChI=1S/C25H30FN3O3S/c1-2-32-23(30)11-14-29-13-9-19(27-29)15-18-16-28(12-10-22(18)33)24(25(31)17-7-8-17)20-5-3-4-6-21(20)26/h3-6,9,13,15,17,22,24,33H,2,7-8,10-12,14,16H2,1H3/t22?,24-/m1/s1
InChIKeyIVFAWRYQZNHDIC-SYIFMXBLSA-N
MW471.60 g/mol
LogP4.08
Rot. Bonds9

About ethyl 3-[3-[[1-[(1R)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate

ethyl 3-[3-[[1-[(1R)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate (PubChem CID 90831443) has the molecular formula C25H30FN3O3S and a molecular weight of 471.60 g/mol. Its IUPAC name is ethyl 3-[3-[[1-[(1R)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[[1-[(1R)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate
PubChem CID90831443
Molecular FormulaC25H30FN3O3S
Molecular Weight471.60 g/mol
Exact Mass471.20
IUPAC Nameethyl 3-[3-[[1-[(1R)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate
SMILESCCOC(=O)CCn1ccc(C=C2CN([C@@H](C(=O)C3CC3)c3ccccc3F)CCC2S)n1
InChIInChI=1S/C25H30FN3O3S/c1-2-32-23(30)11-14-29-13-9-19(27-29)15-18-16-28(12-10-22(18)33)24(25(31)17-7-8-17)20-5-3-4-6-21(20)26/h3-6,9,13,15,17,22,24,33H,2,7-8,10-12,14,16H2,1H3/t22?,24-/m1/s1
InChIKeyIVFAWRYQZNHDIC-SYIFMXBLSA-N
XLogP4.08
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[[1-[(1R)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate?
The IUPAC name of ethyl 3-[3-[[1-[(1R)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate (CID 90831443) is ethyl 3-[3-[[1-[(1R)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[3-[[1-[(1R)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate?
The canonical SMILES for ethyl 3-[3-[[1-[(1R)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate is CCOC(=O)CCn1ccc(C=C2CN([C@@H](C(=O)C3CC3)c3ccccc3F)CCC2S)n1.
What is the InChIKey of ethyl 3-[3-[[1-[(1R)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate?
The InChIKey is IVFAWRYQZNHDIC-SYIFMXBLSA-N. The full InChI is InChI=1S/C25H30FN3O3S/c1-2-32-23(30)11-14-29-13-9-19(27-29)15-18-16-28(12-10-22(18)33)24(25(31)17-7-8-17)20-5-3-4-6-21(20)26/h3-6,9,13,15,17,22,24,33H,2,7-8,10-12,14,16H2,1H3/t22?,24-/m1/s1.
What are the key properties of ethyl 3-[3-[[1-[(1R)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate?
ethyl 3-[3-[[1-[(1R)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate has a molecular weight of 471.60 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[[1-[(1R)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate is sourced from PubChem (CID 90831443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).