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

C33H31FN2O2 — CID 144629637

IUPAC2-[2-[4-[[4-(2-fluoro-5-methylphenyl)-2-methylphenyl]methyl]phenyl]-4-methyl-5-phenyl-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCc1ccc(F)c(-c2ccc(Cc3ccc(N4N=C(c5ccccc5)C(C)C4CC(=O)O)cc3)c(C)c2)c1
InChIInChI=1S/C33H31FN2O2/c1-21-9-16-30(34)29(17-21)27-13-12-26(22(2)18-27)19-24-10-14-28(15-11-24)36-31(20-32(37)38)23(3)33(35-36)25-7-5-4-6-8-25/h4-18,23,31H,19-20H2,1-3H3,(H,37,38)
InChIKeyAZKGJOVPYKEWPU-UHFFFAOYSA-N
MW506.62 g/mol
LogP7.40
Rot. Bonds7

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

2-[2-[4-[[4-(2-fluoro-5-methylphenyl)-2-methylphenyl]methyl]phenyl]-4-methyl-5-phenyl-3,4-dihydropyrazol-3-yl]acetic acid (PubChem CID 144629637) has the molecular formula C33H31FN2O2 and a molecular weight of 506.62 g/mol. Its IUPAC name is 2-[2-[4-[[4-(2-fluoro-5-methylphenyl)-2-methylphenyl]methyl]phenyl]-4-methyl-5-phenyl-3,4-dihydropyrazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[[4-(2-fluoro-5-methylphenyl)-2-methylphenyl]methyl]phenyl]-4-methyl-5-phenyl-3,4-dihydropyrazol-3-yl]acetic acid
PubChem CID144629637
Molecular FormulaC33H31FN2O2
Molecular Weight506.62 g/mol
Exact Mass506.24
IUPAC Name2-[2-[4-[[4-(2-fluoro-5-methylphenyl)-2-methylphenyl]methyl]phenyl]-4-methyl-5-phenyl-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCc1ccc(F)c(-c2ccc(Cc3ccc(N4N=C(c5ccccc5)C(C)C4CC(=O)O)cc3)c(C)c2)c1
InChIInChI=1S/C33H31FN2O2/c1-21-9-16-30(34)29(17-21)27-13-12-26(22(2)18-27)19-24-10-14-28(15-11-24)36-31(20-32(37)38)23(3)33(35-36)25-7-5-4-6-8-25/h4-18,23,31H,19-20H2,1-3H3,(H,37,38)
InChIKeyAZKGJOVPYKEWPU-UHFFFAOYSA-N
XLogP7.40
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.62
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3S,4S)-4-methyl-2-[4-[(2-methyl-4-pyridin-4-ylphenyl)methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 75204247
2-[(2R,4R)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
CID 132606863
2-[5-cyano-2-[4-[4-(2-fluoro-5-methylphenyl)-2-methylphenoxy]phenyl]-3,4-dihydropyrazol-3-yl]acetic acid
CID 144629672
2-fluoro-4-(2-fluoro-5-methylphenyl)benzoic acid
CID 53211098
2-[4-[4-[3-[4-[[4-[2-(carboxymethyl)-4-methoxy-4-(4-phenylphenyl)pyrrolidin-1-yl]phenyl]methyl]-3-methylphenyl]-2-fluoro-5-methoxyphenyl]phenyl]-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetic acid
CID 123722058
2-[(2S)-1-[4-[3-(2-fluoro-5-methylphenyl)phenoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 58218614
methyl 2-[4-cyano-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetate
CID 118498233
5-methyl-2-[(4-methylphenyl)methyl]benzoic acid
CID 15740404
4,6-bis[(4-methylphenyl)methyl]benzene-1,3-dicarboxylic acid
CID 22269445
1-fluoro-2-(3-fluorophenyl)-4-methylbenzene
CID 46313949
1-[3-(2-fluoro-5-methylphenyl)phenyl]ethanone
CID 54912743
2-[1-[4-[[4-[2-fluoro-5-(hydroxymethyl)phenyl]-2-methylphenyl]methyl]phenyl]-4-(2H-pyrrol-5-yl)pyrrolidin-2-yl]acetic acid;2-[(2R,4R)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-4-(3-methylphenyl)pyrrolidin-2-yl]acetic acid;2-[(2R,4S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-4-(3-methylphenyl)pyrrolidin-2-yl]acetic acid;2-[(2R,4S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-4-piperidin-1-ylpyrrolidin-2-yl]acetic acid;2-[(2R,4R)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-4-piperidin-1-ylpyrrolidin-2-yl]acetic acid
CID 159789385

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[4-(2-fluoro-5-methylphenyl)-2-methylphenyl]methyl]phenyl]-4-methyl-5-phenyl-3,4-dihydropyrazol-3-yl]acetic acid?
The IUPAC name of 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) is 2-[2-[4-[[4-(2-fluoro-5-methylphenyl)-2-methylphenyl]methyl]phenyl]-4-methyl-5-phenyl-3,4-dihydropyrazol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-[[4-(2-fluoro-5-methylphenyl)-2-methylphenyl]methyl]phenyl]-4-methyl-5-phenyl-3,4-dihydropyrazol-3-yl]acetic acid?
The canonical SMILES for 2-[2-[4-[[4-(2-fluoro-5-methylphenyl)-2-methylphenyl]methyl]phenyl]-4-methyl-5-phenyl-3,4-dihydropyrazol-3-yl]acetic acid is Cc1ccc(F)c(-c2ccc(Cc3ccc(N4N=C(c5ccccc5)C(C)C4CC(=O)O)cc3)c(C)c2)c1.
What is the InChIKey of 2-[2-[4-[[4-(2-fluoro-5-methylphenyl)-2-methylphenyl]methyl]phenyl]-4-methyl-5-phenyl-3,4-dihydropyrazol-3-yl]acetic acid?
The InChIKey is AZKGJOVPYKEWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN2O2/c1-21-9-16-30(34)29(17-21)27-13-12-26(22(2)18-27)19-24-10-14-28(15-11-24)36-31(20-32(37)38)23(3)33(35-36)25-7-5-4-6-8-25/h4-18,23,31H,19-20H2,1-3H3,(H,37,38).
What are the key properties of 2-[2-[4-[[4-(2-fluoro-5-methylphenyl)-2-methylphenyl]methyl]phenyl]-4-methyl-5-phenyl-3,4-dihydropyrazol-3-yl]acetic acid?
2-[2-[4-[[4-(2-fluoro-5-methylphenyl)-2-methylphenyl]methyl]phenyl]-4-methyl-5-phenyl-3,4-dihydropyrazol-3-yl]acetic acid has a molecular weight of 506.62 g/mol, XLogP of 7.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[4-(2-fluoro-5-methylphenyl)-2-methylphenyl]methyl]phenyl]-4-methyl-5-phenyl-3,4-dihydropyrazol-3-yl]acetic acid is sourced from PubChem (CID 144629637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).