ethyl 1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazole-4-carboxylate

C24H28FN3O3S — CID 87661813

IUPACethyl 1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C/C=C2/CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)c1
InChIInChI=1S/C24H28FN3O3S/c1-2-31-24(30)18-13-26-28(15-18)12-9-17-14-27(11-10-21(17)32)22(23(29)16-7-8-16)19-5-3-4-6-20(19)25/h3-6,9,13,15-16,21-22,32H,2,7-8,10-12,14H2,1H3/b17-9-
InChIKeyTUUDZFIKIRZTSH-MFOYZWKCSA-N
MW457.57 g/mol
LogP3.85
Rot. Bonds8

About ethyl 1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazole-4-carboxylate

ethyl 1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazole-4-carboxylate (PubChem CID 87661813) has the molecular formula C24H28FN3O3S and a molecular weight of 457.57 g/mol. Its IUPAC name is ethyl 1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazole-4-carboxylate
PubChem CID87661813
Molecular FormulaC24H28FN3O3S
Molecular Weight457.57 g/mol
Exact Mass457.18
IUPAC Nameethyl 1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C/C=C2/CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)c1
InChIInChI=1S/C24H28FN3O3S/c1-2-31-24(30)18-13-26-28(15-18)12-9-17-14-27(11-10-21(17)32)22(23(29)16-7-8-16)19-5-3-4-6-20(19)25/h3-6,9,13,15-16,21-22,32H,2,7-8,10-12,14H2,1H3/b17-9-
InChIKeyTUUDZFIKIRZTSH-MFOYZWKCSA-N
XLogP3.85
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-[1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazol-4-yl]propanoate;hydrochloride
CID 87661738
ethyl 3-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]triazole-4-carboxylate
CID 91298167
1-[(3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propyl]pyrazole-4-carboxylic acid
CID 140543948
ethyl (3Z)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoate;hydrochloride
CID 87661970
ethyl 4-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoate;hydrochloride
CID 74020299
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(2-methoxyethylidene)-4-sulfanylpiperidin-1-yl]ethanone
CID 58000414
ethyl 2-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]acetate
CID 90703375
ethyl 2-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl-propan-2-ylamino]acetate
CID 91275518
ethyl 4-[4-[(2E)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]butanoate;dihydrochloride
CID 87663725
ethyl 2-[4-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetate
CID 87661947
ethyl 5-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]pentanoate
CID 74020474

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazole-4-carboxylate (CID 87661813) is ethyl 1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(C/C=C2/CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)c1.
What is the InChIKey of ethyl 1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazole-4-carboxylate?
The InChIKey is TUUDZFIKIRZTSH-MFOYZWKCSA-N. The full InChI is InChI=1S/C24H28FN3O3S/c1-2-31-24(30)18-13-26-28(15-18)12-9-17-14-27(11-10-21(17)32)22(23(29)16-7-8-16)19-5-3-4-6-20(19)25/h3-6,9,13,15-16,21-22,32H,2,7-8,10-12,14H2,1H3/b17-9-.
What are the key properties of ethyl 1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazole-4-carboxylate?
ethyl 1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazole-4-carboxylate has a molecular weight of 457.57 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazole-4-carboxylate is sourced from PubChem (CID 87661813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).