2-[2-[3-[1-[(2-chloro-4-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]-3-pyridinyl]acetic acid

C23H25ClFN3O4 — CID 69313731

IUPAC2-[2-[3-[1-[(2-chloro-4-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]-3-pyridinyl]acetic acid
SMILESCC(C)Oc1cc(CCCOc2ncccc2CC(=O)O)n(Cc2ccc(F)cc2Cl)n1
InChIInChI=1S/C23H25ClFN3O4/c1-15(2)32-21-13-19(28(27-21)14-17-7-8-18(25)12-20(17)24)6-4-10-31-23-16(11-22(29)30)5-3-9-26-23/h3,5,7-9,12-13,15H,4,6,10-11,14H2,1-2H3,(H,29,30)
InChIKeyIQXXUTWRKMTBCY-UHFFFAOYSA-N
MW461.92 g/mol
LogP4.54
Rot. Bonds11

About 2-[2-[3-[1-[(2-chloro-4-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]-3-pyridinyl]acetic acid

2-[2-[3-[1-[(2-chloro-4-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]-3-pyridinyl]acetic acid (PubChem CID 69313731) has the molecular formula C23H25ClFN3O4 and a molecular weight of 461.92 g/mol. Its IUPAC name is 2-[2-[3-[1-[(2-chloro-4-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-[1-[(2-chloro-4-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]-3-pyridinyl]acetic acid
PubChem CID69313731
Molecular FormulaC23H25ClFN3O4
Molecular Weight461.92 g/mol
Exact Mass461.15
IUPAC Name2-[2-[3-[1-[(2-chloro-4-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]-3-pyridinyl]acetic acid
SMILESCC(C)Oc1cc(CCCOc2ncccc2CC(=O)O)n(Cc2ccc(F)cc2Cl)n1
InChIInChI=1S/C23H25ClFN3O4/c1-15(2)32-21-13-19(28(27-21)14-17-7-8-18(25)12-20(17)24)6-4-10-31-23-16(11-22(29)30)5-3-9-26-23/h3,5,7-9,12-13,15H,4,6,10-11,14H2,1-2H3,(H,29,30)
InChIKeyIQXXUTWRKMTBCY-UHFFFAOYSA-N
XLogP4.54
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.92
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[1-[(2-chloro-4-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]-3-pyridinyl]acetic acid?
The IUPAC name of 2-[2-[3-[1-[(2-chloro-4-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]-3-pyridinyl]acetic acid (CID 69313731) is 2-[2-[3-[1-[(2-chloro-4-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[2-[3-[1-[(2-chloro-4-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[2-[3-[1-[(2-chloro-4-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]-3-pyridinyl]acetic acid is CC(C)Oc1cc(CCCOc2ncccc2CC(=O)O)n(Cc2ccc(F)cc2Cl)n1.
What is the InChIKey of 2-[2-[3-[1-[(2-chloro-4-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]-3-pyridinyl]acetic acid?
The InChIKey is IQXXUTWRKMTBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O4/c1-15(2)32-21-13-19(28(27-21)14-17-7-8-18(25)12-20(17)24)6-4-10-31-23-16(11-22(29)30)5-3-9-26-23/h3,5,7-9,12-13,15H,4,6,10-11,14H2,1-2H3,(H,29,30).
What are the key properties of 2-[2-[3-[1-[(2-chloro-4-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]-3-pyridinyl]acetic acid?
2-[2-[3-[1-[(2-chloro-4-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]-3-pyridinyl]acetic acid has a molecular weight of 461.92 g/mol, XLogP of 4.54, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[1-[(2-chloro-4-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]-3-pyridinyl]acetic acid is sourced from PubChem (CID 69313731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).