4-[3-(4-fluorophenyl)-5-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4-dihydropyrazol-2-yl]benzoic acid

C23H16FN3O4 — CID 46914883

IUPAC4-[3-(4-fluorophenyl)-5-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4-dihydropyrazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(N2N=C(c3ccc4[nH]c(=O)oc4c3)CC2c2ccc(F)cc2)cc1
InChIInChI=1S/C23H16FN3O4/c24-16-6-1-13(2-7-16)20-12-19(15-5-10-18-21(11-15)31-23(30)25-18)26-27(20)17-8-3-14(4-9-17)22(28)29/h1-11,20H,12H2,(H,25,30)(H,28,29)
InChIKeyWEJFKQDHBKGIHH-UHFFFAOYSA-N
MW417.40 g/mol
LogP4.31
Rot. Bonds4

About 4-[3-(4-fluorophenyl)-5-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4-dihydropyrazol-2-yl]benzoic acid

4-[3-(4-fluorophenyl)-5-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4-dihydropyrazol-2-yl]benzoic acid (PubChem CID 46914883) has the molecular formula C23H16FN3O4 and a molecular weight of 417.40 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)-5-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4-dihydropyrazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)-5-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4-dihydropyrazol-2-yl]benzoic acid
PubChem CID46914883
Molecular FormulaC23H16FN3O4
Molecular Weight417.40 g/mol
Exact Mass417.11
IUPAC Name4-[3-(4-fluorophenyl)-5-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4-dihydropyrazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(N2N=C(c3ccc4[nH]c(=O)oc4c3)CC2c2ccc(F)cc2)cc1
InChIInChI=1S/C23H16FN3O4/c24-16-6-1-13(2-7-16)20-12-19(15-5-10-18-21(11-15)31-23(30)25-18)26-27(20)17-8-3-14(4-9-17)22(28)29/h1-11,20H,12H2,(H,25,30)(H,28,29)
InChIKeyWEJFKQDHBKGIHH-UHFFFAOYSA-N
XLogP4.31
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]benzoic acid
CID 46914885
4-[2-(4-cyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
CID 46914884
4-(2-oxo-3H-1,3-benzoxazol-6-yl)benzoic acid
CID 22730479
4-[(3R)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
CID 46915203
4-[2,3-bis(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
CID 70518687
4-[3-(4-methoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 164612211
3-(4-fluorophenyl)-2-(4-methylphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazole
CID 134613023
3-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazole
CID 3091732
2-(4-bromophenyl)-5-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole
CID 3144936
(3S)-2-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 95657115
(3R)-2-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 95657116
ethyl 4-[2-(3,4-dicyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoate
CID 46915349

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)-5-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4-dihydropyrazol-2-yl]benzoic acid?
The IUPAC name of 4-[3-(4-fluorophenyl)-5-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4-dihydropyrazol-2-yl]benzoic acid (CID 46914883) is 4-[3-(4-fluorophenyl)-5-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4-dihydropyrazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[3-(4-fluorophenyl)-5-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4-dihydropyrazol-2-yl]benzoic acid?
The canonical SMILES for 4-[3-(4-fluorophenyl)-5-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4-dihydropyrazol-2-yl]benzoic acid is O=C(O)c1ccc(N2N=C(c3ccc4[nH]c(=O)oc4c3)CC2c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[3-(4-fluorophenyl)-5-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4-dihydropyrazol-2-yl]benzoic acid?
The InChIKey is WEJFKQDHBKGIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3O4/c24-16-6-1-13(2-7-16)20-12-19(15-5-10-18-21(11-15)31-23(30)25-18)26-27(20)17-8-3-14(4-9-17)22(28)29/h1-11,20H,12H2,(H,25,30)(H,28,29).
What are the key properties of 4-[3-(4-fluorophenyl)-5-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4-dihydropyrazol-2-yl]benzoic acid?
4-[3-(4-fluorophenyl)-5-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4-dihydropyrazol-2-yl]benzoic acid has a molecular weight of 417.40 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)-5-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4-dihydropyrazol-2-yl]benzoic acid is sourced from PubChem (CID 46914883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).