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

C28H32ClFN2O3 — CID 46233803

IUPAC2-[[4-[[5-(4-chloro-3-fluorophenyl)-4-phenyl-3-propylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESCCCc1nn(CC2CCC(COCC(=O)O)CC2)c(-c2ccc(Cl)c(F)c2)c1-c1ccccc1
InChIInChI=1S/C28H32ClFN2O3/c1-2-6-25-27(21-7-4-3-5-8-21)28(22-13-14-23(29)24(30)15-22)32(31-25)16-19-9-11-20(12-10-19)17-35-18-26(33)34/h3-5,7-8,13-15,19-20H,2,6,9-12,16-18H2,1H3,(H,33,34)
InChIKeyMYXAKFVFICUKIJ-UHFFFAOYSA-N
MW499.03 g/mol
LogP6.87
Rot. Bonds10

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

2-[[4-[[5-(4-chloro-3-fluorophenyl)-4-phenyl-3-propylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid (PubChem CID 46233803) has the molecular formula C28H32ClFN2O3 and a molecular weight of 499.03 g/mol. Its IUPAC name is 2-[[4-[[5-(4-chloro-3-fluorophenyl)-4-phenyl-3-propylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[[5-(4-chloro-3-fluorophenyl)-4-phenyl-3-propylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
PubChem CID46233803
Molecular FormulaC28H32ClFN2O3
Molecular Weight499.03 g/mol
Exact Mass498.21
IUPAC Name2-[[4-[[5-(4-chloro-3-fluorophenyl)-4-phenyl-3-propylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESCCCc1nn(CC2CCC(COCC(=O)O)CC2)c(-c2ccc(Cl)c(F)c2)c1-c1ccccc1
InChIInChI=1S/C28H32ClFN2O3/c1-2-6-25-27(21-7-4-3-5-8-21)28(22-13-14-23(29)24(30)15-22)32(31-25)16-19-9-11-20(12-10-19)17-35-18-26(33)34/h3-5,7-8,13-15,19-20H,2,6,9-12,16-18H2,1H3,(H,33,34)
InChIKeyMYXAKFVFICUKIJ-UHFFFAOYSA-N
XLogP6.87
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.03
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[5-(4-chloro-3-fluorophenyl)-4-phenyl-3-propylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The IUPAC name of 2-[[4-[[5-(4-chloro-3-fluorophenyl)-4-phenyl-3-propylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid (CID 46233803) is 2-[[4-[[5-(4-chloro-3-fluorophenyl)-4-phenyl-3-propylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid.
What is the SMILES notation for 2-[[4-[[5-(4-chloro-3-fluorophenyl)-4-phenyl-3-propylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The canonical SMILES for 2-[[4-[[5-(4-chloro-3-fluorophenyl)-4-phenyl-3-propylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid is CCCc1nn(CC2CCC(COCC(=O)O)CC2)c(-c2ccc(Cl)c(F)c2)c1-c1ccccc1.
What is the InChIKey of 2-[[4-[[5-(4-chloro-3-fluorophenyl)-4-phenyl-3-propylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The InChIKey is MYXAKFVFICUKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN2O3/c1-2-6-25-27(21-7-4-3-5-8-21)28(22-13-14-23(29)24(30)15-22)32(31-25)16-19-9-11-20(12-10-19)17-35-18-26(33)34/h3-5,7-8,13-15,19-20H,2,6,9-12,16-18H2,1H3,(H,33,34).
What are the key properties of 2-[[4-[[5-(4-chloro-3-fluorophenyl)-4-phenyl-3-propylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
2-[[4-[[5-(4-chloro-3-fluorophenyl)-4-phenyl-3-propylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid has a molecular weight of 499.03 g/mol, XLogP of 6.87, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[5-(4-chloro-3-fluorophenyl)-4-phenyl-3-propylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid is sourced from PubChem (CID 46233803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).