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

C26H28F2N2O3 — CID 58433446

IUPAC2-[[4-[[5-(2,3-difluorophenyl)-3-methyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESCc1nn(CC2CCC(COCC(=O)O)CC2)c(-c2cccc(F)c2F)c1-c1ccccc1
InChIInChI=1S/C26H28F2N2O3/c1-17-24(20-6-3-2-4-7-20)26(21-8-5-9-22(27)25(21)28)30(29-17)14-18-10-12-19(13-11-18)15-33-16-23(31)32/h2-9,18-19H,10-16H2,1H3,(H,31,32)
InChIKeyUDBOSJULBUUSCA-UHFFFAOYSA-N
MW454.52 g/mol
LogP5.71
Rot. Bonds8

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

2-[[4-[[5-(2,3-difluorophenyl)-3-methyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid (PubChem CID 58433446) has the molecular formula C26H28F2N2O3 and a molecular weight of 454.52 g/mol. Its IUPAC name is 2-[[4-[[5-(2,3-difluorophenyl)-3-methyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[[5-(2,3-difluorophenyl)-3-methyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
PubChem CID58433446
Molecular FormulaC26H28F2N2O3
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Name2-[[4-[[5-(2,3-difluorophenyl)-3-methyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESCc1nn(CC2CCC(COCC(=O)O)CC2)c(-c2cccc(F)c2F)c1-c1ccccc1
InChIInChI=1S/C26H28F2N2O3/c1-17-24(20-6-3-2-4-7-20)26(21-8-5-9-22(27)25(21)28)30(29-17)14-18-10-12-19(13-11-18)15-33-16-23(31)32/h2-9,18-19H,10-16H2,1H3,(H,31,32)
InChIKeyUDBOSJULBUUSCA-UHFFFAOYSA-N
XLogP5.71
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.52
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[5-(2,3-difluorophenyl)-3-methyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The IUPAC name of 2-[[4-[[5-(2,3-difluorophenyl)-3-methyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid (CID 58433446) is 2-[[4-[[5-(2,3-difluorophenyl)-3-methyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid.
What is the SMILES notation for 2-[[4-[[5-(2,3-difluorophenyl)-3-methyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The canonical SMILES for 2-[[4-[[5-(2,3-difluorophenyl)-3-methyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid is Cc1nn(CC2CCC(COCC(=O)O)CC2)c(-c2cccc(F)c2F)c1-c1ccccc1.
What is the InChIKey of 2-[[4-[[5-(2,3-difluorophenyl)-3-methyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The InChIKey is UDBOSJULBUUSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N2O3/c1-17-24(20-6-3-2-4-7-20)26(21-8-5-9-22(27)25(21)28)30(29-17)14-18-10-12-19(13-11-18)15-33-16-23(31)32/h2-9,18-19H,10-16H2,1H3,(H,31,32).
What are the key properties of 2-[[4-[[5-(2,3-difluorophenyl)-3-methyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
2-[[4-[[5-(2,3-difluorophenyl)-3-methyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid has a molecular weight of 454.52 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[5-(2,3-difluorophenyl)-3-methyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid is sourced from PubChem (CID 58433446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).