2-[5-cyano-2-[4-[4-(2-fluoro-5-methylphenyl)-2-methylphenoxy]phenyl]-3,4-dihydropyrazol-3-yl]acetic acid

C26H22FN3O3 — CID 144629672

IUPAC2-[5-cyano-2-[4-[4-(2-fluoro-5-methylphenyl)-2-methylphenoxy]phenyl]-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCc1ccc(F)c(-c2ccc(Oc3ccc(N4N=C(C#N)CC4CC(=O)O)cc3)c(C)c2)c1
InChIInChI=1S/C26H22FN3O3/c1-16-3-9-24(27)23(11-16)18-4-10-25(17(2)12-18)33-22-7-5-20(6-8-22)30-21(14-26(31)32)13-19(15-28)29-30/h3-12,21H,13-14H2,1-2H3,(H,31,32)
InChIKeyPBCOIWGKZIHFSV-UHFFFAOYSA-N
MW443.48 g/mol
LogP5.83
Rot. Bonds6

About 2-[5-cyano-2-[4-[4-(2-fluoro-5-methylphenyl)-2-methylphenoxy]phenyl]-3,4-dihydropyrazol-3-yl]acetic acid

2-[5-cyano-2-[4-[4-(2-fluoro-5-methylphenyl)-2-methylphenoxy]phenyl]-3,4-dihydropyrazol-3-yl]acetic acid (PubChem CID 144629672) has the molecular formula C26H22FN3O3 and a molecular weight of 443.48 g/mol. Its IUPAC name is 2-[5-cyano-2-[4-[4-(2-fluoro-5-methylphenyl)-2-methylphenoxy]phenyl]-3,4-dihydropyrazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-cyano-2-[4-[4-(2-fluoro-5-methylphenyl)-2-methylphenoxy]phenyl]-3,4-dihydropyrazol-3-yl]acetic acid
PubChem CID144629672
Molecular FormulaC26H22FN3O3
Molecular Weight443.48 g/mol
Exact Mass443.16
IUPAC Name2-[5-cyano-2-[4-[4-(2-fluoro-5-methylphenyl)-2-methylphenoxy]phenyl]-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCc1ccc(F)c(-c2ccc(Oc3ccc(N4N=C(C#N)CC4CC(=O)O)cc3)c(C)c2)c1
InChIInChI=1S/C26H22FN3O3/c1-16-3-9-24(27)23(11-16)18-4-10-25(17(2)12-18)33-22-7-5-20(6-8-22)30-21(14-26(31)32)13-19(15-28)29-30/h3-12,21H,13-14H2,1-2H3,(H,31,32)
InChIKeyPBCOIWGKZIHFSV-UHFFFAOYSA-N
XLogP5.83
TPSA85.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.48
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-cyano-2-[4-[4-(2-fluoro-5-methylphenyl)-2-methylphenoxy]phenyl]-3,4-dihydropyrazol-3-yl]acetic acid with MolForge

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Related Compounds

2-[2-[4-[2-chloro-4-[2-fluoro-5-(hydroxymethyl)phenyl]phenoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 122578774
2-[(2S)-1-[4-[3-(2-fluoro-5-methylphenyl)phenoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 58218614
2-[2-[4-[[4-(2-fluoro-5-methylphenyl)-2-methylphenyl]methyl]phenyl]-4-methyl-5-phenyl-3,4-dihydropyrazol-3-yl]acetic acid
CID 144629637
2-[(2R,4R)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
CID 132606863
methyl 2-[4-cyano-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetate
CID 118498233
2-[1-[4-(2,4-dimethylphenoxy)phenyl]pyrrolidin-2-yl]acetonitrile
CID 67085837
2-[1-[4-[(2-fluoro-5-methylphenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 51347255
2-[2-[4-[[4-(2-chloro-5-methylphenyl)-3-methylphenyl]methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid;ethane
CID 144629650
2-[4-methyl-1-[4-(2-methylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid
CID 51349016
2-fluoro-4-(2-fluoro-5-methylphenyl)benzoic acid
CID 53211098
2-[4-(2,4-dimethylphenoxy)phenyl]propanoic acid
CID 82305907
methyl 2-[(2R,4S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-4-phenylpyrrolidin-2-yl]acetate
CID 126689083

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyano-2-[4-[4-(2-fluoro-5-methylphenyl)-2-methylphenoxy]phenyl]-3,4-dihydropyrazol-3-yl]acetic acid?
The IUPAC name of 2-[5-cyano-2-[4-[4-(2-fluoro-5-methylphenyl)-2-methylphenoxy]phenyl]-3,4-dihydropyrazol-3-yl]acetic acid (CID 144629672) is 2-[5-cyano-2-[4-[4-(2-fluoro-5-methylphenyl)-2-methylphenoxy]phenyl]-3,4-dihydropyrazol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-cyano-2-[4-[4-(2-fluoro-5-methylphenyl)-2-methylphenoxy]phenyl]-3,4-dihydropyrazol-3-yl]acetic acid?
The canonical SMILES for 2-[5-cyano-2-[4-[4-(2-fluoro-5-methylphenyl)-2-methylphenoxy]phenyl]-3,4-dihydropyrazol-3-yl]acetic acid is Cc1ccc(F)c(-c2ccc(Oc3ccc(N4N=C(C#N)CC4CC(=O)O)cc3)c(C)c2)c1.
What is the InChIKey of 2-[5-cyano-2-[4-[4-(2-fluoro-5-methylphenyl)-2-methylphenoxy]phenyl]-3,4-dihydropyrazol-3-yl]acetic acid?
The InChIKey is PBCOIWGKZIHFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O3/c1-16-3-9-24(27)23(11-16)18-4-10-25(17(2)12-18)33-22-7-5-20(6-8-22)30-21(14-26(31)32)13-19(15-28)29-30/h3-12,21H,13-14H2,1-2H3,(H,31,32).
What are the key properties of 2-[5-cyano-2-[4-[4-(2-fluoro-5-methylphenyl)-2-methylphenoxy]phenyl]-3,4-dihydropyrazol-3-yl]acetic acid?
2-[5-cyano-2-[4-[4-(2-fluoro-5-methylphenyl)-2-methylphenoxy]phenyl]-3,4-dihydropyrazol-3-yl]acetic acid has a molecular weight of 443.48 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyano-2-[4-[4-(2-fluoro-5-methylphenyl)-2-methylphenoxy]phenyl]-3,4-dihydropyrazol-3-yl]acetic acid is sourced from PubChem (CID 144629672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).