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

C27H30ClFN2O3 — CID 46233800

IUPAC2-[[4-[[3-(4-chloro-3-fluorophenyl)-5-ethyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESCCc1c(-c2ccccc2)c(-c2ccc(Cl)c(F)c2)nn1CC1CCC(COCC(=O)O)CC1
InChIInChI=1S/C27H30ClFN2O3/c1-2-24-26(20-6-4-3-5-7-20)27(21-12-13-22(28)23(29)14-21)30-31(24)15-18-8-10-19(11-9-18)16-34-17-25(32)33/h3-7,12-14,18-19H,2,8-11,15-17H2,1H3,(H,32,33)
InChIKeyHBNTXYGNRMUTPO-UHFFFAOYSA-N
MW485.00 g/mol
LogP6.48
Rot. Bonds9

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

2-[[4-[[3-(4-chloro-3-fluorophenyl)-5-ethyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid (PubChem CID 46233800) has the molecular formula C27H30ClFN2O3 and a molecular weight of 485.00 g/mol. Its IUPAC name is 2-[[4-[[3-(4-chloro-3-fluorophenyl)-5-ethyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[[3-(4-chloro-3-fluorophenyl)-5-ethyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
PubChem CID46233800
Molecular FormulaC27H30ClFN2O3
Molecular Weight485.00 g/mol
Exact Mass484.19
IUPAC Name2-[[4-[[3-(4-chloro-3-fluorophenyl)-5-ethyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESCCc1c(-c2ccccc2)c(-c2ccc(Cl)c(F)c2)nn1CC1CCC(COCC(=O)O)CC1
InChIInChI=1S/C27H30ClFN2O3/c1-2-24-26(20-6-4-3-5-7-20)27(21-12-13-22(28)23(29)14-21)30-31(24)15-18-8-10-19(11-9-18)16-34-17-25(32)33/h3-7,12-14,18-19H,2,8-11,15-17H2,1H3,(H,32,33)
InChIKeyHBNTXYGNRMUTPO-UHFFFAOYSA-N
XLogP6.48
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.00
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[4-[[3-(4-chloro-3-fluorophenyl)-5-ethyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-(4-chloro-3-fluorophenyl)-5-ethyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The IUPAC name of 2-[[4-[[3-(4-chloro-3-fluorophenyl)-5-ethyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid (CID 46233800) is 2-[[4-[[3-(4-chloro-3-fluorophenyl)-5-ethyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid.
What is the SMILES notation for 2-[[4-[[3-(4-chloro-3-fluorophenyl)-5-ethyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The canonical SMILES for 2-[[4-[[3-(4-chloro-3-fluorophenyl)-5-ethyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid is CCc1c(-c2ccccc2)c(-c2ccc(Cl)c(F)c2)nn1CC1CCC(COCC(=O)O)CC1.
What is the InChIKey of 2-[[4-[[3-(4-chloro-3-fluorophenyl)-5-ethyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The InChIKey is HBNTXYGNRMUTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN2O3/c1-2-24-26(20-6-4-3-5-7-20)27(21-12-13-22(28)23(29)14-21)30-31(24)15-18-8-10-19(11-9-18)16-34-17-25(32)33/h3-7,12-14,18-19H,2,8-11,15-17H2,1H3,(H,32,33).
What are the key properties of 2-[[4-[[3-(4-chloro-3-fluorophenyl)-5-ethyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
2-[[4-[[3-(4-chloro-3-fluorophenyl)-5-ethyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid has a molecular weight of 485.00 g/mol, XLogP of 6.48, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[3-(4-chloro-3-fluorophenyl)-5-ethyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid is sourced from PubChem (CID 46233800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).