tert-butyl 3-(phenylmethoxycarbonylamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate

C18H22N4O4 — CID 86635438

IUPACtert-butyl 3-(phenylmethoxycarbonylamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2[nH]nc(NC(=O)OCc3ccccc3)c2C1
InChIInChI=1S/C18H22N4O4/c1-18(2,3)26-17(24)22-9-13-14(10-22)20-21-15(13)19-16(23)25-11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H2,19,20,21,23)
InChIKeyVEYPXVFSMGVWJD-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.41
Rot. Bonds3

About tert-butyl 3-(phenylmethoxycarbonylamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate

tert-butyl 3-(phenylmethoxycarbonylamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 86635438) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is tert-butyl 3-(phenylmethoxycarbonylamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(phenylmethoxycarbonylamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
PubChem CID86635438
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Nametert-butyl 3-(phenylmethoxycarbonylamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2[nH]nc(NC(=O)OCc3ccccc3)c2C1
InChIInChI=1S/C18H22N4O4/c1-18(2,3)26-17(24)22-9-13-14(10-22)20-21-15(13)19-16(23)25-11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H2,19,20,21,23)
InChIKeyVEYPXVFSMGVWJD-UHFFFAOYSA-N
XLogP3.41
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 57523203
[(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 57523708
Pyrrolo[3,4-c]pyrazole-5(1H)-carboxylic acid, 3-[(2,2-dimethyl-1-oxopropyl)amino]-4,6-dihydro-6,6-dimethyl-, (1S)-2-(dimethylamino)-1-phenylethyl ester
CID 24765998
[(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-(oxolane-2-carbonylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 57523706
[(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-(oxane-2-carbonylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 57523707
[(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 57523709
[(1S)-2-(dimethylamino)-1-phenylethyl] 3-[[2-(4-fluorophenyl)acetyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 58015626
[2-(dimethylamino)-1-(3-fluorophenyl)ethyl] 6,6-dimethyl-3-[[(2S)-oxolane-2-carbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 58015720
[2-(Dimethylamino)-1-(3-fluorophenyl)ethyl] 6,6-dimethyl-3-(oxolane-2-carbonylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 58015724
[2-(Dimethylamino)-1-phenylethyl] 3-[[2-(4-fluorophenyl)acetyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 66941343
[2-(dimethylamino)-1-(3-fluorophenyl)ethyl] 6,6-dimethyl-3-[[(2R)-oxolane-2-carbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 66941662
Benzyl {5-[(1S,3S,4R)-3-[(tert-butoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)cyclohexyl]-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl}carbamate
CID 86635444

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(phenylmethoxycarbonylamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 3-(phenylmethoxycarbonylamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate (CID 86635438) is tert-butyl 3-(phenylmethoxycarbonylamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(phenylmethoxycarbonylamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 3-(phenylmethoxycarbonylamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate is CC(C)(C)OC(=O)N1Cc2[nH]nc(NC(=O)OCc3ccccc3)c2C1.
What is the InChIKey of tert-butyl 3-(phenylmethoxycarbonylamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
The InChIKey is VEYPXVFSMGVWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-18(2,3)26-17(24)22-9-13-14(10-22)20-21-15(13)19-16(23)25-11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H2,19,20,21,23).
What are the key properties of tert-butyl 3-(phenylmethoxycarbonylamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
tert-butyl 3-(phenylmethoxycarbonylamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 358.40 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(phenylmethoxycarbonylamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 86635438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).