2-[2-[4-[2-chloro-4-[2-fluoro-5-(hydroxymethyl)phenyl]phenoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid

C25H19ClF4N2O4 — CID 122578774

IUPAC2-[2-[4-[2-chloro-4-[2-fluoro-5-(hydroxymethyl)phenyl]phenoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESO=C(O)CC1CC(C(F)(F)F)=NN1c1ccc(Oc2ccc(-c3cc(CO)ccc3F)cc2Cl)cc1
InChIInChI=1S/C25H19ClF4N2O4/c26-20-10-15(19-9-14(13-33)1-7-21(19)27)2-8-22(20)36-18-5-3-16(4-6-18)32-17(12-24(34)35)11-23(31-32)25(28,29)30/h1-10,17,33H,11-13H2,(H,34,35)
InChIKeyTVCRGMDNXLMYIT-UHFFFAOYSA-N
MW522.88 g/mol
LogP6.40
Rot. Bonds7

About 2-[2-[4-[2-chloro-4-[2-fluoro-5-(hydroxymethyl)phenyl]phenoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid

2-[2-[4-[2-chloro-4-[2-fluoro-5-(hydroxymethyl)phenyl]phenoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (PubChem CID 122578774) has the molecular formula C25H19ClF4N2O4 and a molecular weight of 522.88 g/mol. Its IUPAC name is 2-[2-[4-[2-chloro-4-[2-fluoro-5-(hydroxymethyl)phenyl]phenoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[2-chloro-4-[2-fluoro-5-(hydroxymethyl)phenyl]phenoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
PubChem CID122578774
Molecular FormulaC25H19ClF4N2O4
Molecular Weight522.88 g/mol
Exact Mass522.10
IUPAC Name2-[2-[4-[2-chloro-4-[2-fluoro-5-(hydroxymethyl)phenyl]phenoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESO=C(O)CC1CC(C(F)(F)F)=NN1c1ccc(Oc2ccc(-c3cc(CO)ccc3F)cc2Cl)cc1
InChIInChI=1S/C25H19ClF4N2O4/c26-20-10-15(19-9-14(13-33)1-7-21(19)27)2-8-22(20)36-18-5-3-16(4-6-18)32-17(12-24(34)35)11-23(31-32)25(28,29)30/h1-10,17,33H,11-13H2,(H,34,35)
InChIKeyTVCRGMDNXLMYIT-UHFFFAOYSA-N
XLogP6.40
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.88
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-cyano-2-[4-[4-(2-fluoro-5-methylphenyl)-2-methylphenoxy]phenyl]-3,4-dihydropyrazol-3-yl]acetic acid
CID 144629672
2-[2-[4-[[4-(2-chloro-5-methylphenyl)-3-methylphenyl]methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid;ethane
CID 144629650
(1R)-1-[3-chloro-4-[4-(hydroxymethyl)phenoxy]phenyl]ethanol
CID 63374564
[3-chloro-4-[4-methyl-3-(trifluoromethyl)phenoxy]phenyl]methanol
CID 145108431
2-[(2R,4R)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
CID 132606863
[4-(3,4-dichlorophenoxy)-3-fluorophenyl]methanol
CID 54898336
[4-(4-bromo-3-fluorophenoxy)-3-chlorophenyl]methanol
CID 81151526
6-chloro-7-[4-[2-[3-(4-chlorophenyl)-4-fluorophenyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 58244336
2-[3-(3-chloro-4-fluorophenyl)-4-methoxyphenyl]acetic acid
CID 176513648
2-[(1S,2S)-2-[[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]methyl]cyclopropyl]acetic acid
CID 130386885
2-[(2S)-1-[4-[3-(2-fluoro-5-methylphenyl)phenoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 58218614
[4-fluoro-3-(4-fluorophenyl)phenyl]methanol
CID 46312404

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-chloro-4-[2-fluoro-5-(hydroxymethyl)phenyl]phenoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The IUPAC name of 2-[2-[4-[2-chloro-4-[2-fluoro-5-(hydroxymethyl)phenyl]phenoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (CID 122578774) is 2-[2-[4-[2-chloro-4-[2-fluoro-5-(hydroxymethyl)phenyl]phenoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-[2-chloro-4-[2-fluoro-5-(hydroxymethyl)phenyl]phenoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The canonical SMILES for 2-[2-[4-[2-chloro-4-[2-fluoro-5-(hydroxymethyl)phenyl]phenoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is O=C(O)CC1CC(C(F)(F)F)=NN1c1ccc(Oc2ccc(-c3cc(CO)ccc3F)cc2Cl)cc1.
What is the InChIKey of 2-[2-[4-[2-chloro-4-[2-fluoro-5-(hydroxymethyl)phenyl]phenoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The InChIKey is TVCRGMDNXLMYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF4N2O4/c26-20-10-15(19-9-14(13-33)1-7-21(19)27)2-8-22(20)36-18-5-3-16(4-6-18)32-17(12-24(34)35)11-23(31-32)25(28,29)30/h1-10,17,33H,11-13H2,(H,34,35).
What are the key properties of 2-[2-[4-[2-chloro-4-[2-fluoro-5-(hydroxymethyl)phenyl]phenoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
2-[2-[4-[2-chloro-4-[2-fluoro-5-(hydroxymethyl)phenyl]phenoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid has a molecular weight of 522.88 g/mol, XLogP of 6.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-chloro-4-[2-fluoro-5-(hydroxymethyl)phenyl]phenoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is sourced from PubChem (CID 122578774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).