tert-butyl 3-[2-[3-bromo-5-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-2-oxoethyl]benzoate

C26H28BrN5O4 — CID 58441218

IUPACtert-butyl 3-[2-[3-bromo-5-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-2-oxoethyl]benzoate
SMILESCNC(=O)Nc1cc2n(n1)CCN2c1cc(Br)cc(C(=O)Cc2cccc(C(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C26H28BrN5O4/c1-26(2,3)36-24(34)17-7-5-6-16(10-17)11-21(33)18-12-19(27)14-20(13-18)31-8-9-32-23(31)15-22(30-32)29-25(35)28-4/h5-7,10,12-15H,8-9,11H2,1-4H3,(H2,28,29,30,35)
InChIKeyCABSKYVPZXBNCI-UHFFFAOYSA-N
MW554.45 g/mol
LogP4.93
Rot. Bonds6

About tert-butyl 3-[2-[3-bromo-5-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-2-oxoethyl]benzoate

tert-butyl 3-[2-[3-bromo-5-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-2-oxoethyl]benzoate (PubChem CID 58441218) has the molecular formula C26H28BrN5O4 and a molecular weight of 554.45 g/mol. Its IUPAC name is tert-butyl 3-[2-[3-bromo-5-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-2-oxoethyl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[3-bromo-5-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-2-oxoethyl]benzoate
PubChem CID58441218
Molecular FormulaC26H28BrN5O4
Molecular Weight554.45 g/mol
Exact Mass553.13
IUPAC Nametert-butyl 3-[2-[3-bromo-5-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-2-oxoethyl]benzoate
SMILESCNC(=O)Nc1cc2n(n1)CCN2c1cc(Br)cc(C(=O)Cc2cccc(C(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C26H28BrN5O4/c1-26(2,3)36-24(34)17-7-5-6-16(10-17)11-21(33)18-12-19(27)14-20(13-18)31-8-9-32-23(31)15-22(30-32)29-25(35)28-4/h5-7,10,12-15H,8-9,11H2,1-4H3,(H2,28,29,30,35)
InChIKeyCABSKYVPZXBNCI-UHFFFAOYSA-N
XLogP4.93
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.45
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[2-[3-bromo-5-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-2-oxoethyl]benzoate with MolForge

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Related Compounds

3-[2-[3-bromo-5-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-2-oxoethyl]benzoic acid
CID 58440909
tert-butyl N-[4-[3-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-1,3-thiazol-2-yl]carbamate
CID 88907188
1-methyl-3-(1-pyridin-3-yl-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl)urea
CID 58440737
tert-butyl 3-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoylamino]propanoate
CID 58440981
tert-butyl 3-bromo-5-[3-[[2-(4-bromobenzoyl)benzoyl]amino]-2-oxopyrrolidin-1-yl]benzoate
CID 166345593
3-[[5-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]tetrazol-5-yl]methyl]tetrazol-2-yl]methyl]benzoic acid
CID 155193907
tert-butyl 3-(methylcarbamoyl)benzoate
CID 138647614
tert-butyl 3-[(2S)-2-iodopropyl]benzoate
CID 166445385
tert-butyl 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168506924
tert-butyl 3-(3-methoxy-3-oxopropyl)benzoate
CID 168915326
tert-butyl 3-tert-butylperoxycarbonylbenzoate;propylbenzene
CID 146196756
tert-butyl 3-(ethylamino)benzoate
CID 18375541

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[3-bromo-5-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-2-oxoethyl]benzoate?
The IUPAC name of tert-butyl 3-[2-[3-bromo-5-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-2-oxoethyl]benzoate (CID 58441218) is tert-butyl 3-[2-[3-bromo-5-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-2-oxoethyl]benzoate.
What is the SMILES notation for tert-butyl 3-[2-[3-bromo-5-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-2-oxoethyl]benzoate?
The canonical SMILES for tert-butyl 3-[2-[3-bromo-5-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-2-oxoethyl]benzoate is CNC(=O)Nc1cc2n(n1)CCN2c1cc(Br)cc(C(=O)Cc2cccc(C(=O)OC(C)(C)C)c2)c1.
What is the InChIKey of tert-butyl 3-[2-[3-bromo-5-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-2-oxoethyl]benzoate?
The InChIKey is CABSKYVPZXBNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN5O4/c1-26(2,3)36-24(34)17-7-5-6-16(10-17)11-21(33)18-12-19(27)14-20(13-18)31-8-9-32-23(31)15-22(30-32)29-25(35)28-4/h5-7,10,12-15H,8-9,11H2,1-4H3,(H2,28,29,30,35).
What are the key properties of tert-butyl 3-[2-[3-bromo-5-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-2-oxoethyl]benzoate?
tert-butyl 3-[2-[3-bromo-5-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-2-oxoethyl]benzoate has a molecular weight of 554.45 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[3-bromo-5-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-2-oxoethyl]benzoate is sourced from PubChem (CID 58441218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).