4-[4-[(4-fluoro-3-methylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid

C25H19F4N3O2 — CID 165368098

IUPAC4-[4-[(4-fluoro-3-methylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
SMILESCc1cc(NCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(C(=O)O)cc2)ccc1F
InChIInChI=1S/C25H19F4N3O2/c1-15-12-20(8-11-22(15)26)30-13-18-14-32(21-9-6-19(7-10-21)25(27,28)29)31-23(18)16-2-4-17(5-3-16)24(33)34/h2-12,14,30H,13H2,1H3,(H,33,34)
InChIKeyPJBXYSHSPAMOQB-UHFFFAOYSA-N
MW469.44 g/mol
LogP6.32
Rot. Bonds6

About 4-[4-[(4-fluoro-3-methylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid

4-[4-[(4-fluoro-3-methylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid (PubChem CID 165368098) has the molecular formula C25H19F4N3O2 and a molecular weight of 469.44 g/mol. Its IUPAC name is 4-[4-[(4-fluoro-3-methylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(4-fluoro-3-methylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
PubChem CID165368098
Molecular FormulaC25H19F4N3O2
Molecular Weight469.44 g/mol
Exact Mass469.14
IUPAC Name4-[4-[(4-fluoro-3-methylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
SMILESCc1cc(NCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(C(=O)O)cc2)ccc1F
InChIInChI=1S/C25H19F4N3O2/c1-15-12-20(8-11-22(15)26)30-13-18-14-32(21-9-6-19(7-10-21)25(27,28)29)31-23(18)16-2-4-17(5-3-16)24(33)34/h2-12,14,30H,13H2,1H3,(H,33,34)
InChIKeyPJBXYSHSPAMOQB-UHFFFAOYSA-N
XLogP6.32
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.44
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-fluoro-3-methylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[4-[(4-fluoro-3-methylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid (CID 165368098) is 4-[4-[(4-fluoro-3-methylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(4-fluoro-3-methylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[4-[(4-fluoro-3-methylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid is Cc1cc(NCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(C(=O)O)cc2)ccc1F.
What is the InChIKey of 4-[4-[(4-fluoro-3-methylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
The InChIKey is PJBXYSHSPAMOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N3O2/c1-15-12-20(8-11-22(15)26)30-13-18-14-32(21-9-6-19(7-10-21)25(27,28)29)31-23(18)16-2-4-17(5-3-16)24(33)34/h2-12,14,30H,13H2,1H3,(H,33,34).
What are the key properties of 4-[4-[(4-fluoro-3-methylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
4-[4-[(4-fluoro-3-methylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid has a molecular weight of 469.44 g/mol, XLogP of 6.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-fluoro-3-methylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 165368098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).