5-[5-(4-chloro-3-fluorophenyl)-4-methylpyrazol-1-yl]-2-phenylmethoxybenzoic acid

C24H18ClFN2O3 — CID 155289209

IUPAC5-[5-(4-chloro-3-fluorophenyl)-4-methylpyrazol-1-yl]-2-phenylmethoxybenzoic acid
SMILESCc1cnn(-c2ccc(OCc3ccccc3)c(C(=O)O)c2)c1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C24H18ClFN2O3/c1-15-13-27-28(23(15)17-7-9-20(25)21(26)11-17)18-8-10-22(19(12-18)24(29)30)31-14-16-5-3-2-4-6-16/h2-13H,14H2,1H3,(H,29,30)
InChIKeyNWWKXTLGLBRUHA-UHFFFAOYSA-N
MW436.87 g/mol
LogP5.92
Rot. Bonds6

About 5-[5-(4-chloro-3-fluorophenyl)-4-methylpyrazol-1-yl]-2-phenylmethoxybenzoic acid

5-[5-(4-chloro-3-fluorophenyl)-4-methylpyrazol-1-yl]-2-phenylmethoxybenzoic acid (PubChem CID 155289209) has the molecular formula C24H18ClFN2O3 and a molecular weight of 436.87 g/mol. Its IUPAC name is 5-[5-(4-chloro-3-fluorophenyl)-4-methylpyrazol-1-yl]-2-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name5-[5-(4-chloro-3-fluorophenyl)-4-methylpyrazol-1-yl]-2-phenylmethoxybenzoic acid
PubChem CID155289209
Molecular FormulaC24H18ClFN2O3
Molecular Weight436.87 g/mol
Exact Mass436.10
IUPAC Name5-[5-(4-chloro-3-fluorophenyl)-4-methylpyrazol-1-yl]-2-phenylmethoxybenzoic acid
SMILESCc1cnn(-c2ccc(OCc3ccccc3)c(C(=O)O)c2)c1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C24H18ClFN2O3/c1-15-13-27-28(23(15)17-7-9-20(25)21(26)11-17)18-8-10-22(19(12-18)24(29)30)31-14-16-5-3-2-4-6-16/h2-13H,14H2,1H3,(H,29,30)
InChIKeyNWWKXTLGLBRUHA-UHFFFAOYSA-N
XLogP5.92
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.87
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-chloro-3-fluorophenyl)-4-methylpyrazol-1-yl]-2-phenylmethoxybenzoic acid?
The IUPAC name of 5-[5-(4-chloro-3-fluorophenyl)-4-methylpyrazol-1-yl]-2-phenylmethoxybenzoic acid (CID 155289209) is 5-[5-(4-chloro-3-fluorophenyl)-4-methylpyrazol-1-yl]-2-phenylmethoxybenzoic acid.
What is the SMILES notation for 5-[5-(4-chloro-3-fluorophenyl)-4-methylpyrazol-1-yl]-2-phenylmethoxybenzoic acid?
The canonical SMILES for 5-[5-(4-chloro-3-fluorophenyl)-4-methylpyrazol-1-yl]-2-phenylmethoxybenzoic acid is Cc1cnn(-c2ccc(OCc3ccccc3)c(C(=O)O)c2)c1-c1ccc(Cl)c(F)c1.
What is the InChIKey of 5-[5-(4-chloro-3-fluorophenyl)-4-methylpyrazol-1-yl]-2-phenylmethoxybenzoic acid?
The InChIKey is NWWKXTLGLBRUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN2O3/c1-15-13-27-28(23(15)17-7-9-20(25)21(26)11-17)18-8-10-22(19(12-18)24(29)30)31-14-16-5-3-2-4-6-16/h2-13H,14H2,1H3,(H,29,30).
What are the key properties of 5-[5-(4-chloro-3-fluorophenyl)-4-methylpyrazol-1-yl]-2-phenylmethoxybenzoic acid?
5-[5-(4-chloro-3-fluorophenyl)-4-methylpyrazol-1-yl]-2-phenylmethoxybenzoic acid has a molecular weight of 436.87 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-chloro-3-fluorophenyl)-4-methylpyrazol-1-yl]-2-phenylmethoxybenzoic acid is sourced from PubChem (CID 155289209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).