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

C26H29FN2O3 — CID 58433300

IUPAC2-[[4-[[4-(3-fluorophenyl)-5-methyl-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESCc1c(-c2cccc(F)c2)c(-c2ccccc2)nn1CC1CCC(COCC(=O)O)CC1
InChIInChI=1S/C26H29FN2O3/c1-18-25(22-8-5-9-23(27)14-22)26(21-6-3-2-4-7-21)28-29(18)15-19-10-12-20(13-11-19)16-32-17-24(30)31/h2-9,14,19-20H,10-13,15-17H2,1H3,(H,30,31)
InChIKeyMWNJMTADSQUTIL-UHFFFAOYSA-N
MW436.53 g/mol
LogP5.57
Rot. Bonds8

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

2-[[4-[[4-(3-fluorophenyl)-5-methyl-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid (PubChem CID 58433300) has the molecular formula C26H29FN2O3 and a molecular weight of 436.53 g/mol. Its IUPAC name is 2-[[4-[[4-(3-fluorophenyl)-5-methyl-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[[4-(3-fluorophenyl)-5-methyl-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
PubChem CID58433300
Molecular FormulaC26H29FN2O3
Molecular Weight436.53 g/mol
Exact Mass436.22
IUPAC Name2-[[4-[[4-(3-fluorophenyl)-5-methyl-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESCc1c(-c2cccc(F)c2)c(-c2ccccc2)nn1CC1CCC(COCC(=O)O)CC1
InChIInChI=1S/C26H29FN2O3/c1-18-25(22-8-5-9-23(27)14-22)26(21-6-3-2-4-7-21)28-29(18)15-19-10-12-20(13-11-19)16-32-17-24(30)31/h2-9,14,19-20H,10-13,15-17H2,1H3,(H,30,31)
InChIKeyMWNJMTADSQUTIL-UHFFFAOYSA-N
XLogP5.57
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.53
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-(3-fluorophenyl)-5-methyl-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The IUPAC name of 2-[[4-[[4-(3-fluorophenyl)-5-methyl-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid (CID 58433300) is 2-[[4-[[4-(3-fluorophenyl)-5-methyl-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid.
What is the SMILES notation for 2-[[4-[[4-(3-fluorophenyl)-5-methyl-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The canonical SMILES for 2-[[4-[[4-(3-fluorophenyl)-5-methyl-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid is Cc1c(-c2cccc(F)c2)c(-c2ccccc2)nn1CC1CCC(COCC(=O)O)CC1.
What is the InChIKey of 2-[[4-[[4-(3-fluorophenyl)-5-methyl-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The InChIKey is MWNJMTADSQUTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O3/c1-18-25(22-8-5-9-23(27)14-22)26(21-6-3-2-4-7-21)28-29(18)15-19-10-12-20(13-11-19)16-32-17-24(30)31/h2-9,14,19-20H,10-13,15-17H2,1H3,(H,30,31).
What are the key properties of 2-[[4-[[4-(3-fluorophenyl)-5-methyl-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
2-[[4-[[4-(3-fluorophenyl)-5-methyl-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid has a molecular weight of 436.53 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-(3-fluorophenyl)-5-methyl-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid is sourced from PubChem (CID 58433300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).