tert-butyl 1-(2-oxopropyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

C14H18F3N3O3 — CID 90162705

IUPACtert-butyl 1-(2-oxopropyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCC(=O)Cn1nc(C(F)(F)F)c2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H18F3N3O3/c1-8(21)5-20-10-7-19(12(22)23-13(2,3)4)6-9(10)11(18-20)14(15,16)17/h5-7H2,1-4H3
InChIKeyXRVJUBCKJNAACX-UHFFFAOYSA-N
MW333.31 g/mol
LogP2.74
Rot. Bonds2

About tert-butyl 1-(2-oxopropyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

tert-butyl 1-(2-oxopropyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 90162705) has the molecular formula C14H18F3N3O3 and a molecular weight of 333.31 g/mol. Its IUPAC name is tert-butyl 1-(2-oxopropyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(2-oxopropyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
PubChem CID90162705
Molecular FormulaC14H18F3N3O3
Molecular Weight333.31 g/mol
Exact Mass333.13
IUPAC Nametert-butyl 1-(2-oxopropyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCC(=O)Cn1nc(C(F)(F)F)c2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H18F3N3O3/c1-8(21)5-20-10-7-19(12(22)23-13(2,3)4)6-9(10)11(18-20)14(15,16)17/h5-7H2,1-4H3
InChIKeyXRVJUBCKJNAACX-UHFFFAOYSA-N
XLogP2.74
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 66874752
tert-butyl 1-(2-oxopropylamino)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 157300836
tert-butyl 1-benzyl-3-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 130431160
tert-butyl 3-bromo-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 58417733
tert-butyl 3-alumanyl-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 162586824
3-amino-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylic acid
CID 133058260
tert-butyl 1-[1-(4-fluorophenyl)ethyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
CID 118570103
2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]acetic acid
CID 82588780
tert-butyl 4-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 171808630
[2-methyl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propan-2-yl] acetate
CID 175271725
tert-butyl 1-ethyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate;ethane
CID 171530601
tert-butyl 3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 50992799

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2-oxopropyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 1-(2-oxopropyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (CID 90162705) is tert-butyl 1-(2-oxopropyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 1-(2-oxopropyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 1-(2-oxopropyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is CC(=O)Cn1nc(C(F)(F)F)c2c1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 1-(2-oxopropyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The InChIKey is XRVJUBCKJNAACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O3/c1-8(21)5-20-10-7-19(12(22)23-13(2,3)4)6-9(10)11(18-20)14(15,16)17/h5-7H2,1-4H3.
What are the key properties of tert-butyl 1-(2-oxopropyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
tert-butyl 1-(2-oxopropyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 333.31 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(2-oxopropyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 90162705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).