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

C22H29BrN2O3 — CID 67385054

IUPAC2-[[4-[(5-bromo-4-phenyl-3-propylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetic acid
SMILESCCCc1nn(CC2CCC(COCC(=O)O)CC2)c(Br)c1-c1ccccc1
InChIInChI=1S/C22H29BrN2O3/c1-2-6-19-21(18-7-4-3-5-8-18)22(23)25(24-19)13-16-9-11-17(12-10-16)14-28-15-20(26)27/h3-5,7-8,16-17H,2,6,9-15H2,1H3,(H,26,27)
InChIKeyRFCMDBFJLDJAFY-UHFFFAOYSA-N
MW449.39 g/mol
LogP5.17
Rot. Bonds9

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

2-[[4-[(5-bromo-4-phenyl-3-propylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetic acid (PubChem CID 67385054) has the molecular formula C22H29BrN2O3 and a molecular weight of 449.39 g/mol. Its IUPAC name is 2-[[4-[(5-bromo-4-phenyl-3-propylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[(5-bromo-4-phenyl-3-propylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetic acid
PubChem CID67385054
Molecular FormulaC22H29BrN2O3
Molecular Weight449.39 g/mol
Exact Mass448.14
IUPAC Name2-[[4-[(5-bromo-4-phenyl-3-propylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetic acid
SMILESCCCc1nn(CC2CCC(COCC(=O)O)CC2)c(Br)c1-c1ccccc1
InChIInChI=1S/C22H29BrN2O3/c1-2-6-19-21(18-7-4-3-5-8-18)22(23)25(24-19)13-16-9-11-17(12-10-16)14-28-15-20(26)27/h3-5,7-8,16-17H,2,6,9-15H2,1H3,(H,26,27)
InChIKeyRFCMDBFJLDJAFY-UHFFFAOYSA-N
XLogP5.17
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.39
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(5-bromo-4-phenyl-3-propylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetic acid?
The IUPAC name of 2-[[4-[(5-bromo-4-phenyl-3-propylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetic acid (CID 67385054) is 2-[[4-[(5-bromo-4-phenyl-3-propylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetic acid.
What is the SMILES notation for 2-[[4-[(5-bromo-4-phenyl-3-propylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetic acid?
The canonical SMILES for 2-[[4-[(5-bromo-4-phenyl-3-propylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetic acid is CCCc1nn(CC2CCC(COCC(=O)O)CC2)c(Br)c1-c1ccccc1.
What is the InChIKey of 2-[[4-[(5-bromo-4-phenyl-3-propylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetic acid?
The InChIKey is RFCMDBFJLDJAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN2O3/c1-2-6-19-21(18-7-4-3-5-8-18)22(23)25(24-19)13-16-9-11-17(12-10-16)14-28-15-20(26)27/h3-5,7-8,16-17H,2,6,9-15H2,1H3,(H,26,27).
What are the key properties of 2-[[4-[(5-bromo-4-phenyl-3-propylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetic acid?
2-[[4-[(5-bromo-4-phenyl-3-propylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetic acid has a molecular weight of 449.39 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(5-bromo-4-phenyl-3-propylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetic acid is sourced from PubChem (CID 67385054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).