4-[4-[(Z)-[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoic acid

About 4-[4-[(Z)-[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoic acid

4-[4-[(Z)-[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoic acid (PubChem CID 87566617) has the molecular formula C22H26FN3O4S and a molecular weight of 447.53 g/mol. Its IUPAC name is 4-[4-[(Z)-[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name	4-[4-[(Z)-[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoic acid
PubChem CID	87566617
Molecular Formula	C22H26FN3O4S
Molecular Weight	447.53 g/mol
Exact Mass	447.16
IUPAC Name	4-[4-[(Z)-[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoic acid
SMILES	COC(=O)C(c1ccccc1F)N1CCC(S)/C(=C\c2cnn(CCCC(=O)O)c2)C1
InChI	InChI=1S/C22H26FN3O4S/c1-30-22(29)21(17-5-2-3-6-18(17)23)25-10-8-19(31)16(14-25)11-15-12-24-26(13-15)9-4-7-20(27)28/h2-3,5-6,11-13,19,21,31H,4,7-10,14H2,1H3,(H,27,28)/b16-11-
InChIKey	XWZGUXLUWPVTQL-WJDWOHSUSA-N
XLogP	3.19
TPSA	84.66 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.53
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(Z)-[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoic acid?

The IUPAC name of 4-[4-[(Z)-[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoic acid (CID 87566617) is 4-[4-[(Z)-[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoic acid.

What is the SMILES notation for 4-[4-[(Z)-[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoic acid?

The canonical SMILES for 4-[4-[(Z)-[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoic acid is COC(=O)C(c1ccccc1F)N1CCC(S)/C(=C\c2cnn(CCCC(=O)O)c2)C1.

What is the InChIKey of 4-[4-[(Z)-[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoic acid?

The InChIKey is XWZGUXLUWPVTQL-WJDWOHSUSA-N. The full InChI is InChI=1S/C22H26FN3O4S/c1-30-22(29)21(17-5-2-3-6-18(17)23)25-10-8-19(31)16(14-25)11-15-12-24-26(13-15)9-4-7-20(27)28/h2-3,5-6,11-13,19,21,31H,4,7-10,14H2,1H3,(H,27,28)/b16-11-.

What are the key properties of 4-[4-[(Z)-[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoic acid?

4-[4-[(Z)-[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoic acid has a molecular weight of 447.53 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(Z)-[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoic acid is sourced from PubChem (CID 87566617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).