3-[4-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]-1,5-dihydropyrazol-2-yl]propanoic acid

C23H28FN3O3S — CID 23139245

IUPAC3-[4-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]-1,5-dihydropyrazol-2-yl]propanoic acid
SMILESO=C(O)CCN1C=C(/C=C2\CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)CN1
InChIInChI=1S/C23H28FN3O3S/c24-19-4-2-1-3-18(19)22(23(30)16-5-6-16)26-9-7-20(31)17(14-26)11-15-12-25-27(13-15)10-8-21(28)29/h1-4,11,13,16,20,22,25,31H,5-10,12,14H2,(H,28,29)/b17-11+
InChIKeyXBJVODPGLCABOO-GZTJUZNOSA-N
MW445.56 g/mol
LogP2.96
Rot. Bonds8

About 3-[4-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]-1,5-dihydropyrazol-2-yl]propanoic acid

3-[4-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]-1,5-dihydropyrazol-2-yl]propanoic acid (PubChem CID 23139245) has the molecular formula C23H28FN3O3S and a molecular weight of 445.56 g/mol. Its IUPAC name is 3-[4-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]-1,5-dihydropyrazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]-1,5-dihydropyrazol-2-yl]propanoic acid
PubChem CID23139245
Molecular FormulaC23H28FN3O3S
Molecular Weight445.56 g/mol
Exact Mass445.18
IUPAC Name3-[4-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]-1,5-dihydropyrazol-2-yl]propanoic acid
SMILESO=C(O)CCN1C=C(/C=C2\CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)CN1
InChIInChI=1S/C23H28FN3O3S/c24-19-4-2-1-3-18(19)22(23(30)16-5-6-16)26-9-7-20(31)17(14-26)11-15-12-25-27(13-15)10-8-21(28)29/h1-4,11,13,16,20,22,25,31H,5-10,12,14H2,(H,28,29)/b17-11+
InChIKeyXBJVODPGLCABOO-GZTJUZNOSA-N
XLogP2.96
TPSA72.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3-[4-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]-1,5-dihydropyrazol-2-yl]propanoic acid?
The IUPAC name of 3-[4-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]-1,5-dihydropyrazol-2-yl]propanoic acid (CID 23139245) is 3-[4-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]-1,5-dihydropyrazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]-1,5-dihydropyrazol-2-yl]propanoic acid?
The canonical SMILES for 3-[4-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]-1,5-dihydropyrazol-2-yl]propanoic acid is O=C(O)CCN1C=C(/C=C2\CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)CN1.
What is the InChIKey of 3-[4-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]-1,5-dihydropyrazol-2-yl]propanoic acid?
The InChIKey is XBJVODPGLCABOO-GZTJUZNOSA-N. The full InChI is InChI=1S/C23H28FN3O3S/c24-19-4-2-1-3-18(19)22(23(30)16-5-6-16)26-9-7-20(31)17(14-26)11-15-12-25-27(13-15)10-8-21(28)29/h1-4,11,13,16,20,22,25,31H,5-10,12,14H2,(H,28,29)/b17-11+.
What are the key properties of 3-[4-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]-1,5-dihydropyrazol-2-yl]propanoic acid?
3-[4-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]-1,5-dihydropyrazol-2-yl]propanoic acid has a molecular weight of 445.56 g/mol, XLogP of 2.96, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]-1,5-dihydropyrazol-2-yl]propanoic acid is sourced from PubChem (CID 23139245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).