3-[5-(3-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-(2-methylpropoxy)benzoic acid

C24H27FN2O3 — CID 110160763

IUPAC3-[5-(3-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-(2-methylpropoxy)benzoic acid
SMILESCC(C)COc1ccc(C(=O)O)cc1-c1cc(-c2cccc(F)c2)n(CC(C)C)n1
InChIInChI=1S/C24H27FN2O3/c1-15(2)13-27-22(17-6-5-7-19(25)10-17)12-21(26-27)20-11-18(24(28)29)8-9-23(20)30-14-16(3)4/h5-12,15-16H,13-14H2,1-4H3,(H,28,29)
InChIKeyAIZXZUUIGUYYFG-UHFFFAOYSA-N
MW410.49 g/mol
LogP5.75
Rot. Bonds8

About 3-[5-(3-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-(2-methylpropoxy)benzoic acid

3-[5-(3-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-(2-methylpropoxy)benzoic acid (PubChem CID 110160763) has the molecular formula C24H27FN2O3 and a molecular weight of 410.49 g/mol. Its IUPAC name is 3-[5-(3-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-(2-methylpropoxy)benzoic acid.

Molecular Properties

Compound Name3-[5-(3-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-(2-methylpropoxy)benzoic acid
PubChem CID110160763
Molecular FormulaC24H27FN2O3
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Name3-[5-(3-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-(2-methylpropoxy)benzoic acid
SMILESCC(C)COc1ccc(C(=O)O)cc1-c1cc(-c2cccc(F)c2)n(CC(C)C)n1
InChIInChI=1S/C24H27FN2O3/c1-15(2)13-27-22(17-6-5-7-19(25)10-17)12-21(26-27)20-11-18(24(28)29)8-9-23(20)30-14-16(3)4/h5-12,15-16H,13-14H2,1-4H3,(H,28,29)
InChIKeyAIZXZUUIGUYYFG-UHFFFAOYSA-N
XLogP5.75
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.49
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-(2-methylpropoxy)benzoic acid?
The IUPAC name of 3-[5-(3-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-(2-methylpropoxy)benzoic acid (CID 110160763) is 3-[5-(3-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-(2-methylpropoxy)benzoic acid.
What is the SMILES notation for 3-[5-(3-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-(2-methylpropoxy)benzoic acid?
The canonical SMILES for 3-[5-(3-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-(2-methylpropoxy)benzoic acid is CC(C)COc1ccc(C(=O)O)cc1-c1cc(-c2cccc(F)c2)n(CC(C)C)n1.
What is the InChIKey of 3-[5-(3-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-(2-methylpropoxy)benzoic acid?
The InChIKey is AIZXZUUIGUYYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O3/c1-15(2)13-27-22(17-6-5-7-19(25)10-17)12-21(26-27)20-11-18(24(28)29)8-9-23(20)30-14-16(3)4/h5-12,15-16H,13-14H2,1-4H3,(H,28,29).
What are the key properties of 3-[5-(3-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-(2-methylpropoxy)benzoic acid?
3-[5-(3-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-(2-methylpropoxy)benzoic acid has a molecular weight of 410.49 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-(2-methylpropoxy)benzoic acid is sourced from PubChem (CID 110160763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).