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

C26H29FN2O3S — CID 46234139

IUPAC2-[[4-[[5-(4-fluorophenyl)-3-methylsulfanyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESCSc1nn(CC2CCC(COCC(=O)O)CC2)c(-c2ccc(F)cc2)c1-c1ccccc1
InChIInChI=1S/C26H29FN2O3S/c1-33-26-24(20-5-3-2-4-6-20)25(21-11-13-22(27)14-12-21)29(28-26)15-18-7-9-19(10-8-18)16-32-17-23(30)31/h2-6,11-14,18-19H,7-10,15-17H2,1H3,(H,30,31)
InChIKeyVVRUDHHTEVYFSP-UHFFFAOYSA-N
MW468.59 g/mol
LogP5.99
Rot. Bonds9

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

2-[[4-[[5-(4-fluorophenyl)-3-methylsulfanyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid (PubChem CID 46234139) has the molecular formula C26H29FN2O3S and a molecular weight of 468.59 g/mol. Its IUPAC name is 2-[[4-[[5-(4-fluorophenyl)-3-methylsulfanyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[[5-(4-fluorophenyl)-3-methylsulfanyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
PubChem CID46234139
Molecular FormulaC26H29FN2O3S
Molecular Weight468.59 g/mol
Exact Mass468.19
IUPAC Name2-[[4-[[5-(4-fluorophenyl)-3-methylsulfanyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESCSc1nn(CC2CCC(COCC(=O)O)CC2)c(-c2ccc(F)cc2)c1-c1ccccc1
InChIInChI=1S/C26H29FN2O3S/c1-33-26-24(20-5-3-2-4-6-20)25(21-11-13-22(27)14-12-21)29(28-26)15-18-7-9-19(10-8-18)16-32-17-23(30)31/h2-6,11-14,18-19H,7-10,15-17H2,1H3,(H,30,31)
InChIKeyVVRUDHHTEVYFSP-UHFFFAOYSA-N
XLogP5.99
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[5-(4-fluorophenyl)-3-methylsulfanyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The IUPAC name of 2-[[4-[[5-(4-fluorophenyl)-3-methylsulfanyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid (CID 46234139) is 2-[[4-[[5-(4-fluorophenyl)-3-methylsulfanyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid.
What is the SMILES notation for 2-[[4-[[5-(4-fluorophenyl)-3-methylsulfanyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The canonical SMILES for 2-[[4-[[5-(4-fluorophenyl)-3-methylsulfanyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid is CSc1nn(CC2CCC(COCC(=O)O)CC2)c(-c2ccc(F)cc2)c1-c1ccccc1.
What is the InChIKey of 2-[[4-[[5-(4-fluorophenyl)-3-methylsulfanyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The InChIKey is VVRUDHHTEVYFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O3S/c1-33-26-24(20-5-3-2-4-6-20)25(21-11-13-22(27)14-12-21)29(28-26)15-18-7-9-19(10-8-18)16-32-17-23(30)31/h2-6,11-14,18-19H,7-10,15-17H2,1H3,(H,30,31).
What are the key properties of 2-[[4-[[5-(4-fluorophenyl)-3-methylsulfanyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
2-[[4-[[5-(4-fluorophenyl)-3-methylsulfanyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid has a molecular weight of 468.59 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[5-(4-fluorophenyl)-3-methylsulfanyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid is sourced from PubChem (CID 46234139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).