2-[1-[[2-(4-fluorophenyl)sulfonyl-5-methoxyphenyl]methyl]-3-methyl-5-phenylpyrazol-4-yl]acetic acid

C26H23FN2O5S — CID 71625585

IUPAC2-[1-[[2-(4-fluorophenyl)sulfonyl-5-methoxyphenyl]methyl]-3-methyl-5-phenylpyrazol-4-yl]acetic acid
SMILESCOc1ccc(S(=O)(=O)c2ccc(F)cc2)c(Cn2nc(C)c(CC(=O)O)c2-c2ccccc2)c1
InChIInChI=1S/C26H23FN2O5S/c1-17-23(15-25(30)31)26(18-6-4-3-5-7-18)29(28-17)16-19-14-21(34-2)10-13-24(19)35(32,33)22-11-8-20(27)9-12-22/h3-14H,15-16H2,1-2H3,(H,30,31)
InChIKeyMQASHUYZFSTEHZ-UHFFFAOYSA-N
MW494.54 g/mol
LogP4.51
Rot. Bonds8

About 2-[1-[[2-(4-fluorophenyl)sulfonyl-5-methoxyphenyl]methyl]-3-methyl-5-phenylpyrazol-4-yl]acetic acid

2-[1-[[2-(4-fluorophenyl)sulfonyl-5-methoxyphenyl]methyl]-3-methyl-5-phenylpyrazol-4-yl]acetic acid (PubChem CID 71625585) has the molecular formula C26H23FN2O5S and a molecular weight of 494.54 g/mol. Its IUPAC name is 2-[1-[[2-(4-fluorophenyl)sulfonyl-5-methoxyphenyl]methyl]-3-methyl-5-phenylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-(4-fluorophenyl)sulfonyl-5-methoxyphenyl]methyl]-3-methyl-5-phenylpyrazol-4-yl]acetic acid
PubChem CID71625585
Molecular FormulaC26H23FN2O5S
Molecular Weight494.54 g/mol
Exact Mass494.13
IUPAC Name2-[1-[[2-(4-fluorophenyl)sulfonyl-5-methoxyphenyl]methyl]-3-methyl-5-phenylpyrazol-4-yl]acetic acid
SMILESCOc1ccc(S(=O)(=O)c2ccc(F)cc2)c(Cn2nc(C)c(CC(=O)O)c2-c2ccccc2)c1
InChIInChI=1S/C26H23FN2O5S/c1-17-23(15-25(30)31)26(18-6-4-3-5-7-18)29(28-17)16-19-14-21(34-2)10-13-24(19)35(32,33)22-11-8-20(27)9-12-22/h3-14H,15-16H2,1-2H3,(H,30,31)
InChIKeyMQASHUYZFSTEHZ-UHFFFAOYSA-N
XLogP4.51
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[(2-bromo-5-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 65322784
2-[1-benzyl-2-(4-fluorophenyl)-5-methoxyindol-3-yl]acetic acid
CID 67649862
2-[2-[4-(4-fluorophenyl)phenyl]sulfonylphenyl]acetic acid
CID 71602248
2-[5-methoxy-1-(3-methoxyphenyl)-3-methylpyrazol-4-yl]acetic acid
CID 117124014
2-(4-fluorophenyl)sulfonyl-1,4-dimethoxybenzene
CID 132609514
ethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetate
CID 53246150
2-[1-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid
CID 71625097
2-[3-(4-fluorophenyl)sulfonyl-6-methoxy-4-oxoquinolin-1-yl]-N-phenylacetamide
CID 20869218
1,4-bis[(4-fluorophenyl)sulfonyl]-3-methyl-5-phenylpyrazole
CID 163303734
2-[1-benzyl-5-methoxy-2-(4-methoxyphenyl)indol-3-yl]acetic acid
CID 67748943
[2-(benzenesulfonyl)-5-methoxyphenyl]methyl N-dodecylcarbamate
CID 11443217
2-(5-methoxy-2-phenyl-1H-indol-3-yl)acetic acid
CID 3597167

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(4-fluorophenyl)sulfonyl-5-methoxyphenyl]methyl]-3-methyl-5-phenylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[2-(4-fluorophenyl)sulfonyl-5-methoxyphenyl]methyl]-3-methyl-5-phenylpyrazol-4-yl]acetic acid (CID 71625585) is 2-[1-[[2-(4-fluorophenyl)sulfonyl-5-methoxyphenyl]methyl]-3-methyl-5-phenylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[2-(4-fluorophenyl)sulfonyl-5-methoxyphenyl]methyl]-3-methyl-5-phenylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[2-(4-fluorophenyl)sulfonyl-5-methoxyphenyl]methyl]-3-methyl-5-phenylpyrazol-4-yl]acetic acid is COc1ccc(S(=O)(=O)c2ccc(F)cc2)c(Cn2nc(C)c(CC(=O)O)c2-c2ccccc2)c1.
What is the InChIKey of 2-[1-[[2-(4-fluorophenyl)sulfonyl-5-methoxyphenyl]methyl]-3-methyl-5-phenylpyrazol-4-yl]acetic acid?
The InChIKey is MQASHUYZFSTEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O5S/c1-17-23(15-25(30)31)26(18-6-4-3-5-7-18)29(28-17)16-19-14-21(34-2)10-13-24(19)35(32,33)22-11-8-20(27)9-12-22/h3-14H,15-16H2,1-2H3,(H,30,31).
What are the key properties of 2-[1-[[2-(4-fluorophenyl)sulfonyl-5-methoxyphenyl]methyl]-3-methyl-5-phenylpyrazol-4-yl]acetic acid?
2-[1-[[2-(4-fluorophenyl)sulfonyl-5-methoxyphenyl]methyl]-3-methyl-5-phenylpyrazol-4-yl]acetic acid has a molecular weight of 494.54 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(4-fluorophenyl)sulfonyl-5-methoxyphenyl]methyl]-3-methyl-5-phenylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 71625585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).