2-[[4-[[5-ethylsulfanyl-4-(2-fluoro-3-methoxyphenyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid

C28H33FN2O4S — CID 46235079

IUPAC2-[[4-[[5-ethylsulfanyl-4-(2-fluoro-3-methoxyphenyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESCCSc1c(-c2cccc(OC)c2F)c(-c2ccccc2)nn1CC1CCC(COCC(=O)O)CC1
InChIInChI=1S/C28H33FN2O4S/c1-3-36-28-25(22-10-7-11-23(34-2)26(22)29)27(21-8-5-4-6-9-21)30-31(28)16-19-12-14-20(15-13-19)17-35-18-24(32)33/h4-11,19-20H,3,12-18H2,1-2H3,(H,32,33)
InChIKeyRWHCRCWTCOAPSA-UHFFFAOYSA-N
MW512.65 g/mol
LogP6.38
Rot. Bonds11

About 2-[[4-[[5-ethylsulfanyl-4-(2-fluoro-3-methoxyphenyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid

2-[[4-[[5-ethylsulfanyl-4-(2-fluoro-3-methoxyphenyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid (PubChem CID 46235079) has the molecular formula C28H33FN2O4S and a molecular weight of 512.65 g/mol. Its IUPAC name is 2-[[4-[[5-ethylsulfanyl-4-(2-fluoro-3-methoxyphenyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[[5-ethylsulfanyl-4-(2-fluoro-3-methoxyphenyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
PubChem CID46235079
Molecular FormulaC28H33FN2O4S
Molecular Weight512.65 g/mol
Exact Mass512.21
IUPAC Name2-[[4-[[5-ethylsulfanyl-4-(2-fluoro-3-methoxyphenyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESCCSc1c(-c2cccc(OC)c2F)c(-c2ccccc2)nn1CC1CCC(COCC(=O)O)CC1
InChIInChI=1S/C28H33FN2O4S/c1-3-36-28-25(22-10-7-11-23(34-2)26(22)29)27(21-8-5-4-6-9-21)30-31(28)16-19-12-14-20(15-13-19)17-35-18-24(32)33/h4-11,19-20H,3,12-18H2,1-2H3,(H,32,33)
InChIKeyRWHCRCWTCOAPSA-UHFFFAOYSA-N
XLogP6.38
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[5-ethylsulfanyl-4-(2-fluoro-3-methoxyphenyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The IUPAC name of 2-[[4-[[5-ethylsulfanyl-4-(2-fluoro-3-methoxyphenyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid (CID 46235079) is 2-[[4-[[5-ethylsulfanyl-4-(2-fluoro-3-methoxyphenyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid.
What is the SMILES notation for 2-[[4-[[5-ethylsulfanyl-4-(2-fluoro-3-methoxyphenyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The canonical SMILES for 2-[[4-[[5-ethylsulfanyl-4-(2-fluoro-3-methoxyphenyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid is CCSc1c(-c2cccc(OC)c2F)c(-c2ccccc2)nn1CC1CCC(COCC(=O)O)CC1.
What is the InChIKey of 2-[[4-[[5-ethylsulfanyl-4-(2-fluoro-3-methoxyphenyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The InChIKey is RWHCRCWTCOAPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O4S/c1-3-36-28-25(22-10-7-11-23(34-2)26(22)29)27(21-8-5-4-6-9-21)30-31(28)16-19-12-14-20(15-13-19)17-35-18-24(32)33/h4-11,19-20H,3,12-18H2,1-2H3,(H,32,33).
What are the key properties of 2-[[4-[[5-ethylsulfanyl-4-(2-fluoro-3-methoxyphenyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
2-[[4-[[5-ethylsulfanyl-4-(2-fluoro-3-methoxyphenyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid has a molecular weight of 512.65 g/mol, XLogP of 6.38, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[5-ethylsulfanyl-4-(2-fluoro-3-methoxyphenyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid is sourced from PubChem (CID 46235079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).