4-fluoro-2-[4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenoxy]benzoic acid

C32H26FN3O5 — CID 123185550

IUPAC4-fluoro-2-[4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenoxy]benzoic acid
SMILESCC(OC(=O)Nc1c(-c2ccc(-c3ccc(Oc4cc(F)ccc4C(=O)O)cc3)cc2)cnn1C)c1ccccc1
InChIInChI=1S/C32H26FN3O5/c1-20(21-6-4-3-5-7-21)40-32(39)35-30-28(19-34-36(30)2)24-10-8-22(9-11-24)23-12-15-26(16-13-23)41-29-18-25(33)14-17-27(29)31(37)38/h3-20H,1-2H3,(H,35,39)(H,37,38)
InChIKeyHHIPTSZQUSLVQR-UHFFFAOYSA-N
MW551.57 g/mol
LogP7.69
Rot. Bonds8

About 4-fluoro-2-[4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenoxy]benzoic acid

4-fluoro-2-[4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenoxy]benzoic acid (PubChem CID 123185550) has the molecular formula C32H26FN3O5 and a molecular weight of 551.57 g/mol. Its IUPAC name is 4-fluoro-2-[4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenoxy]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenoxy]benzoic acid
PubChem CID123185550
Molecular FormulaC32H26FN3O5
Molecular Weight551.57 g/mol
Exact Mass551.19
IUPAC Name4-fluoro-2-[4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenoxy]benzoic acid
SMILESCC(OC(=O)Nc1c(-c2ccc(-c3ccc(Oc4cc(F)ccc4C(=O)O)cc3)cc2)cnn1C)c1ccccc1
InChIInChI=1S/C32H26FN3O5/c1-20(21-6-4-3-5-7-21)40-32(39)35-30-28(19-34-36(30)2)24-10-8-22(9-11-24)23-12-15-26(16-13-23)41-29-18-25(33)14-17-27(29)31(37)38/h3-20H,1-2H3,(H,35,39)(H,37,38)
InChIKeyHHIPTSZQUSLVQR-UHFFFAOYSA-N
XLogP7.69
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.57
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenoxy]benzoic acid?
The IUPAC name of 4-fluoro-2-[4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenoxy]benzoic acid (CID 123185550) is 4-fluoro-2-[4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenoxy]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenoxy]benzoic acid?
The canonical SMILES for 4-fluoro-2-[4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenoxy]benzoic acid is CC(OC(=O)Nc1c(-c2ccc(-c3ccc(Oc4cc(F)ccc4C(=O)O)cc3)cc2)cnn1C)c1ccccc1.
What is the InChIKey of 4-fluoro-2-[4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenoxy]benzoic acid?
The InChIKey is HHIPTSZQUSLVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN3O5/c1-20(21-6-4-3-5-7-21)40-32(39)35-30-28(19-34-36(30)2)24-10-8-22(9-11-24)23-12-15-26(16-13-23)41-29-18-25(33)14-17-27(29)31(37)38/h3-20H,1-2H3,(H,35,39)(H,37,38).
What are the key properties of 4-fluoro-2-[4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenoxy]benzoic acid?
4-fluoro-2-[4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenoxy]benzoic acid has a molecular weight of 551.57 g/mol, XLogP of 7.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenoxy]benzoic acid is sourced from PubChem (CID 123185550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).