tert-butyl 1-[3-fluoro-4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

C26H29FN4O4 — CID 130303007

IUPACtert-butyl 1-[3-fluoro-4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cnn(-c3ccc(CCNC(=O)OCc4ccccc4)c(F)c3)c2C1
InChIInChI=1S/C26H29FN4O4/c1-26(2,3)35-25(33)30-15-20-14-29-31(23(20)16-30)21-10-9-19(22(27)13-21)11-12-28-24(32)34-17-18-7-5-4-6-8-18/h4-10,13-14H,11-12,15-17H2,1-3H3,(H,28,32)
InChIKeyUZXCSUWMCXRJEJ-UHFFFAOYSA-N
MW480.54 g/mol
LogP4.73
Rot. Bonds6

About tert-butyl 1-[3-fluoro-4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

tert-butyl 1-[3-fluoro-4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 130303007) has the molecular formula C26H29FN4O4 and a molecular weight of 480.54 g/mol. Its IUPAC name is tert-butyl 1-[3-fluoro-4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[3-fluoro-4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
PubChem CID130303007
Molecular FormulaC26H29FN4O4
Molecular Weight480.54 g/mol
Exact Mass480.22
IUPAC Nametert-butyl 1-[3-fluoro-4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cnn(-c3ccc(CCNC(=O)OCc4ccccc4)c(F)c3)c2C1
InChIInChI=1S/C26H29FN4O4/c1-26(2,3)35-25(33)30-15-20-14-29-31(23(20)16-30)21-10-9-19(22(27)13-21)11-12-28-24(32)34-17-18-7-5-4-6-8-18/h4-10,13-14H,11-12,15-17H2,1-3H3,(H,28,32)
InChIKeyUZXCSUWMCXRJEJ-UHFFFAOYSA-N
XLogP4.73
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 1-[3-fluoro-4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate with MolForge

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Related Compounds

3-[2-({[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-1,3-oxazolidin-2-one
CID 16188420
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)oxepan-3-amine
CID 89728255
US11028083, Example 12
CID 139451390
3-[2-({[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}amino)ethyl]-1,3-oxazolidin-2-one
CID 16192488
2-(2-fluorophenyl)ethyl N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]carbamate
CID 6733719
N-[[(5S)-3-[3-fluoro-4-[1-(phenylmethoxymethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10195606
N-[[(5S)-3-[3-fluoro-4-[2-(phenylmethoxymethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10238856
benzyl N-(3-fluoro-4-pyrazol-1-ylphenyl)carbamate
CID 10566990
[2-[(5R)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-phenylethyl] N-methylcarbamate
CID 15604972
benzyl N-[1-(2,4,6-trifluorophenyl)pyrazol-4-yl]carbamate
CID 46928460
benzyl N-[2,3-difluoro-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)phenyl]carbamate
CID 57582300
(6R)-3-[(1S)-1-[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
CID 58485363

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[3-fluoro-4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 1-[3-fluoro-4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (CID 130303007) is tert-butyl 1-[3-fluoro-4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 1-[3-fluoro-4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 1-[3-fluoro-4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is CC(C)(C)OC(=O)N1Cc2cnn(-c3ccc(CCNC(=O)OCc4ccccc4)c(F)c3)c2C1.
What is the InChIKey of tert-butyl 1-[3-fluoro-4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The InChIKey is UZXCSUWMCXRJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O4/c1-26(2,3)35-25(33)30-15-20-14-29-31(23(20)16-30)21-10-9-19(22(27)13-21)11-12-28-24(32)34-17-18-7-5-4-6-8-18/h4-10,13-14H,11-12,15-17H2,1-3H3,(H,28,32).
What are the key properties of tert-butyl 1-[3-fluoro-4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
tert-butyl 1-[3-fluoro-4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 480.54 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[3-fluoro-4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 130303007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).