6-[2-[5-(4-fluorophenyl)-3-propan-2-yl-1-thiophen-2-ylpyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one

C23H25FN2O3S — CID 19900526

IUPAC6-[2-[5-(4-fluorophenyl)-3-propan-2-yl-1-thiophen-2-ylpyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1nn(-c2cccs2)c(-c2ccc(F)cc2)c1CCC1CC(O)CC(=O)O1
InChIInChI=1S/C23H25FN2O3S/c1-14(2)22-19(10-9-18-12-17(27)13-21(28)29-18)23(15-5-7-16(24)8-6-15)26(25-22)20-4-3-11-30-20/h3-8,11,14,17-18,27H,9-10,12-13H2,1-2H3
InChIKeyPKQHBGUGWFZSFV-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.86
Rot. Bonds6

About 6-[2-[5-(4-fluorophenyl)-3-propan-2-yl-1-thiophen-2-ylpyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one

6-[2-[5-(4-fluorophenyl)-3-propan-2-yl-1-thiophen-2-ylpyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one (PubChem CID 19900526) has the molecular formula C23H25FN2O3S and a molecular weight of 428.53 g/mol. Its IUPAC name is 6-[2-[5-(4-fluorophenyl)-3-propan-2-yl-1-thiophen-2-ylpyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name6-[2-[5-(4-fluorophenyl)-3-propan-2-yl-1-thiophen-2-ylpyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one
PubChem CID19900526
Molecular FormulaC23H25FN2O3S
Molecular Weight428.53 g/mol
Exact Mass428.16
IUPAC Name6-[2-[5-(4-fluorophenyl)-3-propan-2-yl-1-thiophen-2-ylpyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1nn(-c2cccs2)c(-c2ccc(F)cc2)c1CCC1CC(O)CC(=O)O1
InChIInChI=1S/C23H25FN2O3S/c1-14(2)22-19(10-9-18-12-17(27)13-21(28)29-18)23(15-5-7-16(24)8-6-15)26(25-22)20-4-3-11-30-20/h3-8,11,14,17-18,27H,9-10,12-13H2,1-2H3
InChIKeyPKQHBGUGWFZSFV-UHFFFAOYSA-N
XLogP4.86
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4S,6S)-6-[2-[5-(4-fluorophenyl)-3-propan-2-yl-1-(1H-pyrrol-2-yl)pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one
CID 70363543
6-[2-[5-(4-fluorophenyl)-3-propan-2-yl-1-(1H-pyrrol-2-yl)pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one
CID 19900510
6-[2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one
CID 21075659
(4R,6S)-6-[2-[6-(3,5-dimethylphenyl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethyl]-4-hydroxyoxan-2-one
CID 57159253
(4R,6R)-6-[2-[3,4-diethyl-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 54066102
(4R,6R)-6-[2-[2,4-dichloro-6-(4-fluorophenyl)phenyl]ethyl]-4-hydroxyoxan-2-one
CID 13476848
(4R,6R)-6-[2-[4-bromo-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 151790260
(4S,6S)-6-[2-[2-(4-fluorophenyl)-4-methyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 71025930
1-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-4-propan-2-ylpyrazole-3-carboxylic acid
CID 68800563
(6R)-6-[2-[4-[(Z)-1-anilinoprop-1-enyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 146312470
(4R,6R)-6-[2-[2-(4-fluorophenyl)-4-hydroxy-6,6-dimethylcyclohexen-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 54071044
(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 14229355

Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-(4-fluorophenyl)-3-propan-2-yl-1-thiophen-2-ylpyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one?
The IUPAC name of 6-[2-[5-(4-fluorophenyl)-3-propan-2-yl-1-thiophen-2-ylpyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one (CID 19900526) is 6-[2-[5-(4-fluorophenyl)-3-propan-2-yl-1-thiophen-2-ylpyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for 6-[2-[5-(4-fluorophenyl)-3-propan-2-yl-1-thiophen-2-ylpyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one?
The canonical SMILES for 6-[2-[5-(4-fluorophenyl)-3-propan-2-yl-1-thiophen-2-ylpyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one is CC(C)c1nn(-c2cccs2)c(-c2ccc(F)cc2)c1CCC1CC(O)CC(=O)O1.
What is the InChIKey of 6-[2-[5-(4-fluorophenyl)-3-propan-2-yl-1-thiophen-2-ylpyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one?
The InChIKey is PKQHBGUGWFZSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O3S/c1-14(2)22-19(10-9-18-12-17(27)13-21(28)29-18)23(15-5-7-16(24)8-6-15)26(25-22)20-4-3-11-30-20/h3-8,11,14,17-18,27H,9-10,12-13H2,1-2H3.
What are the key properties of 6-[2-[5-(4-fluorophenyl)-3-propan-2-yl-1-thiophen-2-ylpyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one?
6-[2-[5-(4-fluorophenyl)-3-propan-2-yl-1-thiophen-2-ylpyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one has a molecular weight of 428.53 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-(4-fluorophenyl)-3-propan-2-yl-1-thiophen-2-ylpyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 19900526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).