tert-butyl 7-(3-methoxyphenyl)-3-oxo-5-(trifluoromethyl)-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate

C19H23F3N2O4 — CID 102050018

IUPACtert-butyl 7-(3-methoxyphenyl)-3-oxo-5-(trifluoromethyl)-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
SMILESCOc1cccc(C2C(C(=O)OC(C)(C)C)C(C(F)(F)F)N3C(=O)CCN23)c1
InChIInChI=1S/C19H23F3N2O4/c1-18(2,3)28-17(26)14-15(11-6-5-7-12(10-11)27-4)23-9-8-13(25)24(23)16(14)19(20,21)22/h5-7,10,14-16H,8-9H2,1-4H3
InChIKeyRKGWVKWYYUESLI-UHFFFAOYSA-N
MW400.40 g/mol
LogP3.09
Rot. Bonds3

About tert-butyl 7-(3-methoxyphenyl)-3-oxo-5-(trifluoromethyl)-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate

tert-butyl 7-(3-methoxyphenyl)-3-oxo-5-(trifluoromethyl)-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate (PubChem CID 102050018) has the molecular formula C19H23F3N2O4 and a molecular weight of 400.40 g/mol. Its IUPAC name is tert-butyl 7-(3-methoxyphenyl)-3-oxo-5-(trifluoromethyl)-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(3-methoxyphenyl)-3-oxo-5-(trifluoromethyl)-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
PubChem CID102050018
Molecular FormulaC19H23F3N2O4
Molecular Weight400.40 g/mol
Exact Mass400.16
IUPAC Nametert-butyl 7-(3-methoxyphenyl)-3-oxo-5-(trifluoromethyl)-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
SMILESCOc1cccc(C2C(C(=O)OC(C)(C)C)C(C(F)(F)F)N3C(=O)CCN23)c1
InChIInChI=1S/C19H23F3N2O4/c1-18(2,3)28-17(26)14-15(11-6-5-7-12(10-11)27-4)23-9-8-13(25)24(23)16(14)19(20,21)22/h5-7,10,14-16H,8-9H2,1-4H3
InChIKeyRKGWVKWYYUESLI-UHFFFAOYSA-N
XLogP3.09
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5S)-5-(3-methoxyphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidin-2-one
CID 44565106
4-[2-(2,5-Dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 45878184
3-Methylbut-2-enyl 3-(3-methoxyphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 5272862
(4S,6R,7S,11S,13R,14R)-7,14-bis(3-methoxyphenyl)-6,13-dimethyl-1,8-diazatricyclo[9.3.0.04,8]tetradecane-2,9-dione
CID 49858715
diethyl (5R,7R)-3-oxo-5-(3-phenoxyphenyl)-7-phenyl-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate
CID 134947206
dibenzyl (5R,7R)-7-(3-methoxyphenyl)-3-oxo-5-phenyl-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate
CID 134947208
diethyl 2-[(5S,6S)-6-(4-methoxyphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]propanedioate
CID 162397080
(6S,7R)-7-(4-methoxyphenyl)-6-methyl-1,2,6,7-tetrahydropyrazolo[1,2-a]pyrazole-3,5-dione
CID 168305362
(4R)-4-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 51937624
(4R)-4-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 51937625
(4S)-4-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 51937626
(4S)-4-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 51937627

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(3-methoxyphenyl)-3-oxo-5-(trifluoromethyl)-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
The IUPAC name of tert-butyl 7-(3-methoxyphenyl)-3-oxo-5-(trifluoromethyl)-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate (CID 102050018) is tert-butyl 7-(3-methoxyphenyl)-3-oxo-5-(trifluoromethyl)-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate.
What is the SMILES notation for tert-butyl 7-(3-methoxyphenyl)-3-oxo-5-(trifluoromethyl)-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
The canonical SMILES for tert-butyl 7-(3-methoxyphenyl)-3-oxo-5-(trifluoromethyl)-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate is COc1cccc(C2C(C(=O)OC(C)(C)C)C(C(F)(F)F)N3C(=O)CCN23)c1.
What is the InChIKey of tert-butyl 7-(3-methoxyphenyl)-3-oxo-5-(trifluoromethyl)-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
The InChIKey is RKGWVKWYYUESLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O4/c1-18(2,3)28-17(26)14-15(11-6-5-7-12(10-11)27-4)23-9-8-13(25)24(23)16(14)19(20,21)22/h5-7,10,14-16H,8-9H2,1-4H3.
What are the key properties of tert-butyl 7-(3-methoxyphenyl)-3-oxo-5-(trifluoromethyl)-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
tert-butyl 7-(3-methoxyphenyl)-3-oxo-5-(trifluoromethyl)-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate has a molecular weight of 400.40 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(3-methoxyphenyl)-3-oxo-5-(trifluoromethyl)-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate is sourced from PubChem (CID 102050018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).