3-cyclopropyl-3-[3-[(E)-2-[5-cyclopropyl-1-(2-fluoro-5-methoxyphenyl)pyrazol-3-yl]ethenyl]phenyl]propanoic acid

C27H27FN2O3 — CID 126567435

IUPAC3-cyclopropyl-3-[3-[(E)-2-[5-cyclopropyl-1-(2-fluoro-5-methoxyphenyl)pyrazol-3-yl]ethenyl]phenyl]propanoic acid
SMILESCOc1ccc(F)c(-n2nc(/C=C/c3cccc(C(CC(=O)O)C4CC4)c3)cc2C2CC2)c1
InChIInChI=1S/C27H27FN2O3/c1-33-22-11-12-24(28)26(15-22)30-25(19-8-9-19)14-21(29-30)10-5-17-3-2-4-20(13-17)23(16-27(31)32)18-6-7-18/h2-5,10-15,18-19,23H,6-9,16H2,1H3,(H,31,32)/b10-5+
InChIKeyXUHPVFIDIUDPEL-BJMVGYQFSA-N
MW446.52 g/mol
LogP6.04
Rot. Bonds9

About 3-cyclopropyl-3-[3-[(E)-2-[5-cyclopropyl-1-(2-fluoro-5-methoxyphenyl)pyrazol-3-yl]ethenyl]phenyl]propanoic acid

3-cyclopropyl-3-[3-[(E)-2-[5-cyclopropyl-1-(2-fluoro-5-methoxyphenyl)pyrazol-3-yl]ethenyl]phenyl]propanoic acid (PubChem CID 126567435) has the molecular formula C27H27FN2O3 and a molecular weight of 446.52 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-[(E)-2-[5-cyclopropyl-1-(2-fluoro-5-methoxyphenyl)pyrazol-3-yl]ethenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[3-[(E)-2-[5-cyclopropyl-1-(2-fluoro-5-methoxyphenyl)pyrazol-3-yl]ethenyl]phenyl]propanoic acid
PubChem CID126567435
Molecular FormulaC27H27FN2O3
Molecular Weight446.52 g/mol
Exact Mass446.20
IUPAC Name3-cyclopropyl-3-[3-[(E)-2-[5-cyclopropyl-1-(2-fluoro-5-methoxyphenyl)pyrazol-3-yl]ethenyl]phenyl]propanoic acid
SMILESCOc1ccc(F)c(-n2nc(/C=C/c3cccc(C(CC(=O)O)C4CC4)c3)cc2C2CC2)c1
InChIInChI=1S/C27H27FN2O3/c1-33-22-11-12-24(28)26(15-22)30-25(19-8-9-19)14-21(29-30)10-5-17-3-2-4-20(13-17)23(16-27(31)32)18-6-7-18/h2-5,10-15,18-19,23H,6-9,16H2,1H3,(H,31,32)/b10-5+
InChIKeyXUHPVFIDIUDPEL-BJMVGYQFSA-N
XLogP6.04
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.52
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-cyclopropyl-3-[3-[(E)-2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethenyl]phenyl]propanoic acid
CID 134465820
3-[3-[[5-bromo-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 126568926
methyl 3-cyclopropyl-3-[3-[(E)-2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethenyl]phenyl]propanoate
CID 146316722
(3S)-3-[3-[[5-(2-azaspiro[3.3]heptan-2-yl)-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 126569274
(3S)-3-cyclopropyl-3-[3-[(Z)-2-[4-(5,5-dimethylcyclopenten-1-yl)-3-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-5-yl]ethenyl]phenyl]propanoic acid;sulfane
CID 157118309
(3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methylamino]phenyl]propanoic acid;sulfane
CID 159837285
(3S)-3-cyclopropyl-3-[3-[[5-(5,5-dimethylcyclopenten-1-yl)-1-(2-fluoro-5-methoxyphenyl)pyrazol-4-yl]methoxy]phenyl]propanoic acid
CID 126567407
(3S)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenoxy]carbonylphenyl]propanoic acid
CID 164822877
(3R)-3-cyclopropyl-3-[2-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-4-pyridinyl]propanoic acid
CID 134465907
(3S)-3-cyclopropyl-3-[2-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-4-pyridinyl]propanoic acid;(3R)-3-cyclopropyl-3-[2-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-4-pyridinyl]propanoic acid
CID 158870116
(4S)-4-cyclopropyl-4-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]butan-2-one
CID 157291799
3-cyclopropyl-3-[3-[[6-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
CID 123968102

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[3-[(E)-2-[5-cyclopropyl-1-(2-fluoro-5-methoxyphenyl)pyrazol-3-yl]ethenyl]phenyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[3-[(E)-2-[5-cyclopropyl-1-(2-fluoro-5-methoxyphenyl)pyrazol-3-yl]ethenyl]phenyl]propanoic acid (CID 126567435) is 3-cyclopropyl-3-[3-[(E)-2-[5-cyclopropyl-1-(2-fluoro-5-methoxyphenyl)pyrazol-3-yl]ethenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[3-[(E)-2-[5-cyclopropyl-1-(2-fluoro-5-methoxyphenyl)pyrazol-3-yl]ethenyl]phenyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[3-[(E)-2-[5-cyclopropyl-1-(2-fluoro-5-methoxyphenyl)pyrazol-3-yl]ethenyl]phenyl]propanoic acid is COc1ccc(F)c(-n2nc(/C=C/c3cccc(C(CC(=O)O)C4CC4)c3)cc2C2CC2)c1.
What is the InChIKey of 3-cyclopropyl-3-[3-[(E)-2-[5-cyclopropyl-1-(2-fluoro-5-methoxyphenyl)pyrazol-3-yl]ethenyl]phenyl]propanoic acid?
The InChIKey is XUHPVFIDIUDPEL-BJMVGYQFSA-N. The full InChI is InChI=1S/C27H27FN2O3/c1-33-22-11-12-24(28)26(15-22)30-25(19-8-9-19)14-21(29-30)10-5-17-3-2-4-20(13-17)23(16-27(31)32)18-6-7-18/h2-5,10-15,18-19,23H,6-9,16H2,1H3,(H,31,32)/b10-5+.
What are the key properties of 3-cyclopropyl-3-[3-[(E)-2-[5-cyclopropyl-1-(2-fluoro-5-methoxyphenyl)pyrazol-3-yl]ethenyl]phenyl]propanoic acid?
3-cyclopropyl-3-[3-[(E)-2-[5-cyclopropyl-1-(2-fluoro-5-methoxyphenyl)pyrazol-3-yl]ethenyl]phenyl]propanoic acid has a molecular weight of 446.52 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[3-[(E)-2-[5-cyclopropyl-1-(2-fluoro-5-methoxyphenyl)pyrazol-3-yl]ethenyl]phenyl]propanoic acid is sourced from PubChem (CID 126567435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).