4-[4-(3-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid

C14H13F3N2O3 — CID 3714993

IUPAC4-[4-(3-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(CCCO)c(C(F)(F)F)n2)cc1
InChIInChI=1S/C14H13F3N2O3/c15-14(16,17)12-10(2-1-7-20)8-19(18-12)11-5-3-9(4-6-11)13(21)22/h3-6,8,20H,1-2,7H2,(H,21,22)
InChIKeyYHAXOANCHSNRJX-UHFFFAOYSA-N
MW314.26 g/mol
LogP2.51
Rot. Bonds5

About 4-[4-(3-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid

4-[4-(3-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid (PubChem CID 3714993) has the molecular formula C14H13F3N2O3 and a molecular weight of 314.26 g/mol. Its IUPAC name is 4-[4-(3-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(3-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
PubChem CID3714993
Molecular FormulaC14H13F3N2O3
Molecular Weight314.26 g/mol
Exact Mass314.09
IUPAC Name4-[4-(3-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(CCCO)c(C(F)(F)F)n2)cc1
InChIInChI=1S/C14H13F3N2O3/c15-14(16,17)12-10(2-1-7-20)8-19(18-12)11-5-3-9(4-6-11)13(21)22/h3-6,8,20H,1-2,7H2,(H,21,22)
InChIKeyYHAXOANCHSNRJX-UHFFFAOYSA-N
XLogP2.51
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-(3-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid (CID 3714993) is 4-[4-(3-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(3-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(3-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2cc(CCCO)c(C(F)(F)F)n2)cc1.
What is the InChIKey of 4-[4-(3-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The InChIKey is YHAXOANCHSNRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O3/c15-14(16,17)12-10(2-1-7-20)8-19(18-12)11-5-3-9(4-6-11)13(21)22/h3-6,8,20H,1-2,7H2,(H,21,22).
What are the key properties of 4-[4-(3-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
4-[4-(3-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid has a molecular weight of 314.26 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-hydroxypropyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 3714993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).