[2-[4-[2-(dimethylamino)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-9H-fluoren-9-yl] acetate

C29H24F3N3O3 — CID 10951429

IUPAC[2-[4-[2-(dimethylamino)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-9H-fluoren-9-yl] acetate
SMILESCC(=O)OC1c2ccccc2-c2ccc(-c3nn(-c4cccc(C(F)(F)F)c4)cc3CC(=O)N(C)C)cc21
InChIInChI=1S/C29H24F3N3O3/c1-17(36)38-28-24-10-5-4-9-22(24)23-12-11-18(13-25(23)28)27-19(14-26(37)34(2)3)16-35(33-27)21-8-6-7-20(15-21)29(30,31)32/h4-13,15-16,28H,14H2,1-3H3
InChIKeyYDZLQAANOFVLRA-UHFFFAOYSA-N
MW519.52 g/mol
LogP5.82
Rot. Bonds5

About [2-[4-[2-(dimethylamino)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-9H-fluoren-9-yl] acetate

[2-[4-[2-(dimethylamino)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-9H-fluoren-9-yl] acetate (PubChem CID 10951429) has the molecular formula C29H24F3N3O3 and a molecular weight of 519.52 g/mol. Its IUPAC name is [2-[4-[2-(dimethylamino)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-9H-fluoren-9-yl] acetate.

Molecular Properties

Compound Name[2-[4-[2-(dimethylamino)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-9H-fluoren-9-yl] acetate
PubChem CID10951429
Molecular FormulaC29H24F3N3O3
Molecular Weight519.52 g/mol
Exact Mass519.18
IUPAC Name[2-[4-[2-(dimethylamino)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-9H-fluoren-9-yl] acetate
SMILESCC(=O)OC1c2ccccc2-c2ccc(-c3nn(-c4cccc(C(F)(F)F)c4)cc3CC(=O)N(C)C)cc21
InChIInChI=1S/C29H24F3N3O3/c1-17(36)38-28-24-10-5-4-9-22(24)23-12-11-18(13-25(23)28)27-19(14-26(37)34(2)3)16-35(33-27)21-8-6-7-20(15-21)29(30,31)32/h4-13,15-16,28H,14H2,1-3H3
InChIKeyYDZLQAANOFVLRA-UHFFFAOYSA-N
XLogP5.82
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.52
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(9,10-dihydrophenanthren-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N,N-dimethylacetamide
CID 11081267
N,N-dimethyl-2-[3-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide
CID 11784017
2-[3-(9H-fluoren-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid
CID 11004574
2-[3-(4-tert-butylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid
CID 10982289
2-[3-phenanthren-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide
CID 10972315
2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-phenylacetamide
CID 11827067
2-[3-(3,4-dichlorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]-N,N-dimethylacetamide
CID 10872782
2-[1-(4-tert-butylphenyl)-3-(3,4-dichlorophenyl)pyrazol-4-yl]-N,N-dimethylacetamide
CID 11048260
(E)-3-[3-(9H-fluoren-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoic acid
CID 11123164
4-[4-(hydroxymethyl)-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid
CID 155813475
N-methoxy-5-(methoxymethyl)-N-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 59436218
2-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)acetic acid
CID 20542687

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-(dimethylamino)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-9H-fluoren-9-yl] acetate?
The IUPAC name of [2-[4-[2-(dimethylamino)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-9H-fluoren-9-yl] acetate (CID 10951429) is [2-[4-[2-(dimethylamino)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-9H-fluoren-9-yl] acetate.
What is the SMILES notation for [2-[4-[2-(dimethylamino)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-9H-fluoren-9-yl] acetate?
The canonical SMILES for [2-[4-[2-(dimethylamino)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-9H-fluoren-9-yl] acetate is CC(=O)OC1c2ccccc2-c2ccc(-c3nn(-c4cccc(C(F)(F)F)c4)cc3CC(=O)N(C)C)cc21.
What is the InChIKey of [2-[4-[2-(dimethylamino)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-9H-fluoren-9-yl] acetate?
The InChIKey is YDZLQAANOFVLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N3O3/c1-17(36)38-28-24-10-5-4-9-22(24)23-12-11-18(13-25(23)28)27-19(14-26(37)34(2)3)16-35(33-27)21-8-6-7-20(15-21)29(30,31)32/h4-13,15-16,28H,14H2,1-3H3.
What are the key properties of [2-[4-[2-(dimethylamino)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-9H-fluoren-9-yl] acetate?
[2-[4-[2-(dimethylamino)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-9H-fluoren-9-yl] acetate has a molecular weight of 519.52 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-(dimethylamino)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-9H-fluoren-9-yl] acetate is sourced from PubChem (CID 10951429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).