(E)-3-[3-(9H-fluoren-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoic acid

C26H17F3N2O2 — CID 11123164

IUPAC(E)-3-[3-(9H-fluoren-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cn(-c2cccc(C(F)(F)F)c2)nc1-c1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C26H17F3N2O2/c27-26(28,29)20-5-3-6-21(14-20)31-15-18(9-11-24(32)33)25(30-31)17-8-10-23-19(13-17)12-16-4-1-2-7-22(16)23/h1-11,13-15H,12H2,(H,32,33)/b11-9+
InChIKeySZXNAUVVWLLVLA-PKNBQFBNSA-N
MW446.43 g/mol
LogP6.23
Rot. Bonds4

About (E)-3-[3-(9H-fluoren-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoic acid

(E)-3-[3-(9H-fluoren-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoic acid (PubChem CID 11123164) has the molecular formula C26H17F3N2O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is (E)-3-[3-(9H-fluoren-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(9H-fluoren-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoic acid
PubChem CID11123164
Molecular FormulaC26H17F3N2O2
Molecular Weight446.43 g/mol
Exact Mass446.12
IUPAC Name(E)-3-[3-(9H-fluoren-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cn(-c2cccc(C(F)(F)F)c2)nc1-c1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C26H17F3N2O2/c27-26(28,29)20-5-3-6-21(14-20)31-15-18(9-11-24(32)33)25(30-31)17-8-10-23-19(13-17)12-16-4-1-2-7-22(16)23/h1-11,13-15H,12H2,(H,32,33)/b11-9+
InChIKeySZXNAUVVWLLVLA-PKNBQFBNSA-N
XLogP6.23
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.43
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(9H-fluoren-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(9H-fluoren-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoic acid (CID 11123164) is (E)-3-[3-(9H-fluoren-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(9H-fluoren-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(9H-fluoren-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoic acid is O=C(O)/C=C/c1cn(-c2cccc(C(F)(F)F)c2)nc1-c1ccc2c(c1)Cc1ccccc1-2.
What is the InChIKey of (E)-3-[3-(9H-fluoren-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoic acid?
The InChIKey is SZXNAUVVWLLVLA-PKNBQFBNSA-N. The full InChI is InChI=1S/C26H17F3N2O2/c27-26(28,29)20-5-3-6-21(14-20)31-15-18(9-11-24(32)33)25(30-31)17-8-10-23-19(13-17)12-16-4-1-2-7-22(16)23/h1-11,13-15H,12H2,(H,32,33)/b11-9+.
What are the key properties of (E)-3-[3-(9H-fluoren-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoic acid?
(E)-3-[3-(9H-fluoren-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoic acid has a molecular weight of 446.43 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(9H-fluoren-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 11123164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).