2-[4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetic acid

C18H14F3N3O2 — CID 135372578

IUPAC2-[4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C18H14F3N3O2/c19-18(20,21)13-5-7-14(8-6-13)23-16-4-2-1-3-15(16)12-9-22-24(10-12)11-17(25)26/h1-10,23H,11H2,(H,25,26)
InChIKeyRMPDGIDNACKQKX-UHFFFAOYSA-N
MW361.32 g/mol
LogP4.40
Rot. Bonds5

About 2-[4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetic acid

2-[4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetic acid (PubChem CID 135372578) has the molecular formula C18H14F3N3O2 and a molecular weight of 361.32 g/mol. Its IUPAC name is 2-[4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetic acid
PubChem CID135372578
Molecular FormulaC18H14F3N3O2
Molecular Weight361.32 g/mol
Exact Mass361.10
IUPAC Name2-[4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C18H14F3N3O2/c19-18(20,21)13-5-7-14(8-6-13)23-16-4-2-1-3-15(16)12-9-22-24(10-12)11-17(25)26/h1-10,23H,11H2,(H,25,26)
InChIKeyRMPDGIDNACKQKX-UHFFFAOYSA-N
XLogP4.40
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetic acid (CID 135372578) is 2-[4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetic acid is O=C(O)Cn1cc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)cn1.
What is the InChIKey of 2-[4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetic acid?
The InChIKey is RMPDGIDNACKQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O2/c19-18(20,21)13-5-7-14(8-6-13)23-16-4-2-1-3-15(16)12-9-22-24(10-12)11-17(25)26/h1-10,23H,11H2,(H,25,26).
What are the key properties of 2-[4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetic acid?
2-[4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetic acid has a molecular weight of 361.32 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 135372578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).