(3R,5R)-7-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid

C25H27FN2O4 — CID 57168838

IUPAC(3R,5R)-7-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1nn(-c2ccccc2)c(-c2ccc(F)cc2)c1C=C[C@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C25H27FN2O4/c1-16(2)24-22(13-12-20(29)14-21(30)15-23(31)32)25(17-8-10-18(26)11-9-17)28(27-24)19-6-4-3-5-7-19/h3-13,16,20-21,29-30H,14-15H2,1-2H3,(H,31,32)/t20-,21+/m0/s1
InChIKeyFJBDYSRTNGPUEY-LEWJYISDSA-N
MW438.50 g/mol
LogP4.40
Rot. Bonds9

About (3R,5R)-7-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid

(3R,5R)-7-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 57168838) has the molecular formula C25H27FN2O4 and a molecular weight of 438.50 g/mol. Its IUPAC name is (3R,5R)-7-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(3R,5R)-7-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID57168838
Molecular FormulaC25H27FN2O4
Molecular Weight438.50 g/mol
Exact Mass438.20
IUPAC Name(3R,5R)-7-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1nn(-c2ccccc2)c(-c2ccc(F)cc2)c1C=C[C@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C25H27FN2O4/c1-16(2)24-22(13-12-20(29)14-21(30)15-23(31)32)25(17-8-10-18(26)11-9-17)28(27-24)19-6-4-3-5-7-19/h3-13,16,20-21,29-30H,14-15H2,1-2H3,(H,31,32)/t20-,21+/m0/s1
InChIKeyFJBDYSRTNGPUEY-LEWJYISDSA-N
XLogP4.40
TPSA95.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(E,3R,5S)-7-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid
CID 15748319
(E,3R,5S)-7-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate
CID 175683298
(E,3R,5S)-7-[1-(1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate
CID 175683301
(E,3S,5R)-7-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 14229349
(E,3R,5S)-7-[6-(4-fluorophenyl)-2-oxo-1-phenylmethoxy-4-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 11956383
(E)-7-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]-5-hydroxy-3-oxohept-6-enoic acid
CID 19900535
(E,3R,5S)-7-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate
CID 175683296
(3R,5S)-7-[4-(4-fluorophenyl)-6-(2-methylphenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
CID 57112188
(3R,5R)-7-[1,5-bis(4-fluorophenyl)-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyheptanoic acid
CID 54277207
7-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid
CID 57311584
(E)-7-[5-ethenyl-4-(4-fluorophenyl)-6-methyl-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
CID 14652801
(3R,5R)-7-[2-(4-fluorophenyl)-5-[(2-methylphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 68798922

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (3R,5R)-7-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid (CID 57168838) is (3R,5R)-7-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (3R,5R)-7-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (3R,5R)-7-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid is CC(C)c1nn(-c2ccccc2)c(-c2ccc(F)cc2)c1C=C[C@H](O)C[C@@H](O)CC(=O)O.
What is the InChIKey of (3R,5R)-7-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is FJBDYSRTNGPUEY-LEWJYISDSA-N. The full InChI is InChI=1S/C25H27FN2O4/c1-16(2)24-22(13-12-20(29)14-21(30)15-23(31)32)25(17-8-10-18(26)11-9-17)28(27-24)19-6-4-3-5-7-19/h3-13,16,20-21,29-30H,14-15H2,1-2H3,(H,31,32)/t20-,21+/m0/s1.
What are the key properties of (3R,5R)-7-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid?
(3R,5R)-7-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 438.50 g/mol, XLogP of 4.40, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 57168838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).