1-[(3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propyl]pyrazole-4-carboxylic acid

C23H26FN3O3S — CID 140543948

IUPAC1-[(3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(CC/C=C2\CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)c1
InChIInChI=1S/C23H26FN3O3S/c24-19-6-2-1-5-18(19)21(22(28)15-7-8-15)26-11-9-20(31)16(13-26)4-3-10-27-14-17(12-25-27)23(29)30/h1-2,4-6,12,14-15,20-21,31H,3,7-11,13H2,(H,29,30)/b16-4+
InChIKeyVVUUSVKGQAKWAD-AYSLTRBKSA-N
MW443.54 g/mol
LogP3.76
Rot. Bonds8

About 1-[(3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propyl]pyrazole-4-carboxylic acid

1-[(3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propyl]pyrazole-4-carboxylic acid (PubChem CID 140543948) has the molecular formula C23H26FN3O3S and a molecular weight of 443.54 g/mol. Its IUPAC name is 1-[(3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propyl]pyrazole-4-carboxylic acid
PubChem CID140543948
Molecular FormulaC23H26FN3O3S
Molecular Weight443.54 g/mol
Exact Mass443.17
IUPAC Name1-[(3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(CC/C=C2\CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)c1
InChIInChI=1S/C23H26FN3O3S/c24-19-6-2-1-5-18(19)21(22(28)15-7-8-15)26-11-9-20(31)16(13-26)4-3-10-27-14-17(12-25-27)23(29)30/h1-2,4-6,12,14-15,20-21,31H,3,7-11,13H2,(H,29,30)/b16-4+
InChIKeyVVUUSVKGQAKWAD-AYSLTRBKSA-N
XLogP3.76
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazole-4-carboxylic acid
CID 58000343
ethyl 1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazole-4-carboxylate
CID 87661813
3-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoic acid
CID 72798426
(3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoic acid;hydrochloride
CID 87662362
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(2-methoxyethylidene)-4-sulfanylpiperidin-1-yl]ethanone
CID 58000414
2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]acetic acid;2,2,2-trifluoroacetic acid
CID 78422592
2-[4-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetic acid
CID 58000395
ethyl 4-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoate;hydrochloride
CID 74020299
ethyl 3-[1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazol-4-yl]propanoate;hydrochloride
CID 87661738
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[2-(4-methyl-1,3-dioxetan-2-yl)ethylidene]-4-sulfanylpiperidin-1-yl]ethanone
CID 89125671
3-[3-[(Z)-[(4S)-1-[(1R)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoic acid
CID 87565828
ethyl (3Z)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoate;hydrochloride
CID 87661970

Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[(3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propyl]pyrazole-4-carboxylic acid (CID 140543948) is 1-[(3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propyl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(CC/C=C2\CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)c1.
What is the InChIKey of 1-[(3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propyl]pyrazole-4-carboxylic acid?
The InChIKey is VVUUSVKGQAKWAD-AYSLTRBKSA-N. The full InChI is InChI=1S/C23H26FN3O3S/c24-19-6-2-1-5-18(19)21(22(28)15-7-8-15)26-11-9-20(31)16(13-26)4-3-10-27-14-17(12-25-27)23(29)30/h1-2,4-6,12,14-15,20-21,31H,3,7-11,13H2,(H,29,30)/b16-4+.
What are the key properties of 1-[(3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propyl]pyrazole-4-carboxylic acid?
1-[(3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propyl]pyrazole-4-carboxylic acid has a molecular weight of 443.54 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 140543948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).