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

C26H23FN2O4S — CID 71625097

IUPAC2-[1-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccccc2)nn1C(c1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C26H23FN2O4S/c1-17-23(16-24(30)31)25(18-6-4-3-5-7-18)28-29(17)26(19-8-12-21(27)13-9-19)20-10-14-22(15-11-20)34(2,32)33/h3-15,26H,16H2,1-2H3,(H,30,31)
InChIKeyHCNMNAQGOGZNKN-UHFFFAOYSA-N
MW478.55 g/mol
LogP4.67
Rot. Bonds7

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

2-[1-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid (PubChem CID 71625097) has the molecular formula C26H23FN2O4S and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-[1-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid
PubChem CID71625097
Molecular FormulaC26H23FN2O4S
Molecular Weight478.55 g/mol
Exact Mass478.14
IUPAC Name2-[1-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccccc2)nn1C(c1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C26H23FN2O4S/c1-17-23(16-24(30)31)25(18-6-4-3-5-7-18)28-29(17)26(19-8-12-21(27)13-9-19)20-10-14-22(15-11-20)34(2,32)33/h3-15,26H,16H2,1-2H3,(H,30,31)
InChIKeyHCNMNAQGOGZNKN-UHFFFAOYSA-N
XLogP4.67
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-methylsulfonylphenyl)methyl]pyrazol-3-yl]-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
CID 516303
2-[1-[[2-(Dimethylsulfamoyl)phenyl]methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid
CID 67606768
2-[1-[[2-(Benzenesulfonyl)phenyl]methyl]-3-(4-chlorophenyl)-5-methylpyrazol-4-yl]acetic acid
CID 67606899
2-[5-Methyl-3-phenyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]pyrazol-4-yl]acetic acid
CID 67607119
CRTh2 antagonist 1
CID 67607161
2-[1-[[2-(Benzenesulfonyl)phenyl]methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid
CID 67607179
2-[1-[[2-(Benzenesulfonyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 67607200
2-[1-[[2-(Benzenesulfonylmethyl)phenyl]methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid
CID 67607248
2-[1-[(2-Benzylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid
CID 67608154
2-[3,5-Dimethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]acetic acid
CID 67606723
2-[5-Methyl-3-phenyl-1-[(2-phenylphenyl)methyl]pyrazol-4-yl]acetic acid
CID 67607174
2-[1-[(4-Fluoro-2-piperazin-1-ylsulfonylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid
CID 67607812

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid (CID 71625097) is 2-[1-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid is Cc1c(CC(=O)O)c(-c2ccccc2)nn1C(c1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-[1-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid?
The InChIKey is HCNMNAQGOGZNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O4S/c1-17-23(16-24(30)31)25(18-6-4-3-5-7-18)28-29(17)26(19-8-12-21(27)13-9-19)20-10-14-22(15-11-20)34(2,32)33/h3-15,26H,16H2,1-2H3,(H,30,31).
What are the key properties of 2-[1-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid?
2-[1-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid has a molecular weight of 478.55 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 71625097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).