2-[4-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-N,N-dimethylacetamide

C21H18F3N3O2 — CID 59492627

IUPAC2-[4-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cn1cc(-c2cccc3c2-c2ccccc2C3(O)C(F)(F)F)cn1
InChIInChI=1S/C21H18F3N3O2/c1-26(2)18(28)12-27-11-13(10-25-27)14-7-5-9-17-19(14)15-6-3-4-8-16(15)20(17,29)21(22,23)24/h3-11,29H,12H2,1-2H3
InChIKeyBJUXZYWTLWHTBV-UHFFFAOYSA-N
MW401.39 g/mol
LogP3.42
Rot. Bonds3

About 2-[4-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-N,N-dimethylacetamide

2-[4-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-N,N-dimethylacetamide (PubChem CID 59492627) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is 2-[4-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-N,N-dimethylacetamide
PubChem CID59492627
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name2-[4-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cn1cc(-c2cccc3c2-c2ccccc2C3(O)C(F)(F)F)cn1
InChIInChI=1S/C21H18F3N3O2/c1-26(2)18(28)12-27-11-13(10-25-27)14-7-5-9-17-19(14)15-6-3-4-8-16(15)20(17,29)21(22,23)24/h3-11,29H,12H2,1-2H3
InChIKeyBJUXZYWTLWHTBV-UHFFFAOYSA-N
XLogP3.42
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-N,N-dimethylacetamide (CID 59492627) is 2-[4-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)Cn1cc(-c2cccc3c2-c2ccccc2C3(O)C(F)(F)F)cn1.
What is the InChIKey of 2-[4-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-N,N-dimethylacetamide?
The InChIKey is BJUXZYWTLWHTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c1-26(2)18(28)12-27-11-13(10-25-27)14-7-5-9-17-19(14)15-6-3-4-8-16(15)20(17,29)21(22,23)24/h3-11,29H,12H2,1-2H3.
What are the key properties of 2-[4-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-N,N-dimethylacetamide?
2-[4-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-N,N-dimethylacetamide has a molecular weight of 401.39 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 59492627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).