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

C22H27IN2O3 — CID 90219369

IUPAC2-[[4-[(3-cyclopropyl-4-iodo-5-phenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetic acid
SMILESO=C(O)COCC1CCC(Cn2nc(C3CC3)c(I)c2-c2ccccc2)CC1
InChIInChI=1S/C22H27IN2O3/c23-20-21(17-10-11-17)24-25(22(20)18-4-2-1-3-5-18)12-15-6-8-16(9-7-15)13-28-14-19(26)27/h1-5,15-17H,6-14H2,(H,26,27)
InChIKeyQXPXRTGRUAYYAQ-UHFFFAOYSA-N
MW494.37 g/mol
LogP4.94
Rot. Bonds8

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

2-[[4-[(3-cyclopropyl-4-iodo-5-phenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetic acid (PubChem CID 90219369) has the molecular formula C22H27IN2O3 and a molecular weight of 494.37 g/mol. Its IUPAC name is 2-[[4-[(3-cyclopropyl-4-iodo-5-phenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[(3-cyclopropyl-4-iodo-5-phenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetic acid
PubChem CID90219369
Molecular FormulaC22H27IN2O3
Molecular Weight494.37 g/mol
Exact Mass494.11
IUPAC Name2-[[4-[(3-cyclopropyl-4-iodo-5-phenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetic acid
SMILESO=C(O)COCC1CCC(Cn2nc(C3CC3)c(I)c2-c2ccccc2)CC1
InChIInChI=1S/C22H27IN2O3/c23-20-21(17-10-11-17)24-25(22(20)18-4-2-1-3-5-18)12-15-6-8-16(9-7-15)13-28-14-19(26)27/h1-5,15-17H,6-14H2,(H,26,27)
InChIKeyQXPXRTGRUAYYAQ-UHFFFAOYSA-N
XLogP4.94
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.37
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-cyclopropyl-4-iodo-5-phenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetic acid?
The IUPAC name of 2-[[4-[(3-cyclopropyl-4-iodo-5-phenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetic acid (CID 90219369) is 2-[[4-[(3-cyclopropyl-4-iodo-5-phenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetic acid.
What is the SMILES notation for 2-[[4-[(3-cyclopropyl-4-iodo-5-phenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetic acid?
The canonical SMILES for 2-[[4-[(3-cyclopropyl-4-iodo-5-phenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetic acid is O=C(O)COCC1CCC(Cn2nc(C3CC3)c(I)c2-c2ccccc2)CC1.
What is the InChIKey of 2-[[4-[(3-cyclopropyl-4-iodo-5-phenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetic acid?
The InChIKey is QXPXRTGRUAYYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27IN2O3/c23-20-21(17-10-11-17)24-25(22(20)18-4-2-1-3-5-18)12-15-6-8-16(9-7-15)13-28-14-19(26)27/h1-5,15-17H,6-14H2,(H,26,27).
What are the key properties of 2-[[4-[(3-cyclopropyl-4-iodo-5-phenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetic acid?
2-[[4-[(3-cyclopropyl-4-iodo-5-phenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetic acid has a molecular weight of 494.37 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-cyclopropyl-4-iodo-5-phenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetic acid is sourced from PubChem (CID 90219369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).