2-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-4-(hydroxymethyl)-9-(trifluoromethyl)fluoren-9-ol

C23H23F3N2O2 — CID 46191742

IUPAC2-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-4-(hydroxymethyl)-9-(trifluoromethyl)fluoren-9-ol
SMILESCC(C)(C)Cn1cc(-c2cc(CO)c3c(c2)C(O)(C(F)(F)F)c2ccccc2-3)cn1
InChIInChI=1S/C23H23F3N2O2/c1-21(2,3)13-28-11-16(10-27-28)14-8-15(12-29)20-17-6-4-5-7-18(17)22(30,19(20)9-14)23(24,25)26/h4-11,29-30H,12-13H2,1-3H3
InChIKeyPTOAOEQLXBBCMP-UHFFFAOYSA-N
MW416.44 g/mol
LogP4.87
Rot. Bonds3

About 2-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-4-(hydroxymethyl)-9-(trifluoromethyl)fluoren-9-ol

2-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-4-(hydroxymethyl)-9-(trifluoromethyl)fluoren-9-ol (PubChem CID 46191742) has the molecular formula C23H23F3N2O2 and a molecular weight of 416.44 g/mol. Its IUPAC name is 2-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-4-(hydroxymethyl)-9-(trifluoromethyl)fluoren-9-ol.

Molecular Properties

Compound Name2-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-4-(hydroxymethyl)-9-(trifluoromethyl)fluoren-9-ol
PubChem CID46191742
Molecular FormulaC23H23F3N2O2
Molecular Weight416.44 g/mol
Exact Mass416.17
IUPAC Name2-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-4-(hydroxymethyl)-9-(trifluoromethyl)fluoren-9-ol
SMILESCC(C)(C)Cn1cc(-c2cc(CO)c3c(c2)C(O)(C(F)(F)F)c2ccccc2-3)cn1
InChIInChI=1S/C23H23F3N2O2/c1-21(2,3)13-28-11-16(10-27-28)14-8-15(12-29)20-17-6-4-5-7-18(17)22(30,19(20)9-14)23(24,25)26/h4-11,29-30H,12-13H2,1-3H3
InChIKeyPTOAOEQLXBBCMP-UHFFFAOYSA-N
XLogP4.87
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-4-(hydroxymethyl)-9-(trifluoromethyl)fluoren-9-ol?
The IUPAC name of 2-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-4-(hydroxymethyl)-9-(trifluoromethyl)fluoren-9-ol (CID 46191742) is 2-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-4-(hydroxymethyl)-9-(trifluoromethyl)fluoren-9-ol.
What is the SMILES notation for 2-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-4-(hydroxymethyl)-9-(trifluoromethyl)fluoren-9-ol?
The canonical SMILES for 2-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-4-(hydroxymethyl)-9-(trifluoromethyl)fluoren-9-ol is CC(C)(C)Cn1cc(-c2cc(CO)c3c(c2)C(O)(C(F)(F)F)c2ccccc2-3)cn1.
What is the InChIKey of 2-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-4-(hydroxymethyl)-9-(trifluoromethyl)fluoren-9-ol?
The InChIKey is PTOAOEQLXBBCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O2/c1-21(2,3)13-28-11-16(10-27-28)14-8-15(12-29)20-17-6-4-5-7-18(17)22(30,19(20)9-14)23(24,25)26/h4-11,29-30H,12-13H2,1-3H3.
What are the key properties of 2-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-4-(hydroxymethyl)-9-(trifluoromethyl)fluoren-9-ol?
2-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-4-(hydroxymethyl)-9-(trifluoromethyl)fluoren-9-ol has a molecular weight of 416.44 g/mol, XLogP of 4.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-4-(hydroxymethyl)-9-(trifluoromethyl)fluoren-9-ol is sourced from PubChem (CID 46191742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).