4-[3-(4-fluorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]benzoic acid

C23H19FN2O3 — CID 46915031

IUPAC4-[3-(4-fluorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
SMILESCOc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2c2ccc(F)cc2)cc1
InChIInChI=1S/C23H19FN2O3/c1-29-20-12-10-19(11-13-20)26-22(16-6-8-18(24)9-7-16)14-21(25-26)15-2-4-17(5-3-15)23(27)28/h2-13,22H,14H2,1H3,(H,27,28)
InChIKeyHFIXZIZXNSWXRT-UHFFFAOYSA-N
MW390.41 g/mol
LogP4.89
Rot. Bonds5

About 4-[3-(4-fluorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]benzoic acid

4-[3-(4-fluorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]benzoic acid (PubChem CID 46915031) has the molecular formula C23H19FN2O3 and a molecular weight of 390.41 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
PubChem CID46915031
Molecular FormulaC23H19FN2O3
Molecular Weight390.41 g/mol
Exact Mass390.14
IUPAC Name4-[3-(4-fluorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
SMILESCOc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2c2ccc(F)cc2)cc1
InChIInChI=1S/C23H19FN2O3/c1-29-20-12-10-19(11-13-20)26-22(16-6-8-18(24)9-7-16)14-21(25-26)15-2-4-17(5-3-15)23(27)28/h2-13,22H,14H2,1H3,(H,27,28)
InChIKeyHFIXZIZXNSWXRT-UHFFFAOYSA-N
XLogP4.89
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]benzoic acid?
The IUPAC name of 4-[3-(4-fluorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]benzoic acid (CID 46915031) is 4-[3-(4-fluorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[3-(4-fluorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]benzoic acid?
The canonical SMILES for 4-[3-(4-fluorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]benzoic acid is COc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[3-(4-fluorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]benzoic acid?
The InChIKey is HFIXZIZXNSWXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O3/c1-29-20-12-10-19(11-13-20)26-22(16-6-8-18(24)9-7-16)14-21(25-26)15-2-4-17(5-3-15)23(27)28/h2-13,22H,14H2,1H3,(H,27,28).
What are the key properties of 4-[3-(4-fluorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]benzoic acid?
4-[3-(4-fluorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]benzoic acid has a molecular weight of 390.41 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]benzoic acid is sourced from PubChem (CID 46915031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).