5-O-tert-butyl 1-O-ethyl 3-[(4-methoxycarbonylbenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate

C24H30N4O7 — CID 155781626

IUPAC5-O-tert-butyl 1-O-ethyl 3-[(4-methoxycarbonylbenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
SMILESCCOC(=O)n1nc(NC(=O)c2ccc(C(=O)OC)cc2)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C24H30N4O7/c1-8-34-22(32)28-17-16(13-27(24(17,5)6)21(31)35-23(2,3)4)18(26-28)25-19(29)14-9-11-15(12-10-14)20(30)33-7/h9-12H,8,13H2,1-7H3,(H,25,26,29)
InChIKeyQXKANEBOHNKXJE-UHFFFAOYSA-N
MW486.53 g/mol
LogP3.91
Rot. Bonds4

About 5-O-tert-butyl 1-O-ethyl 3-[(4-methoxycarbonylbenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate

5-O-tert-butyl 1-O-ethyl 3-[(4-methoxycarbonylbenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate (PubChem CID 155781626) has the molecular formula C24H30N4O7 and a molecular weight of 486.53 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-ethyl 3-[(4-methoxycarbonylbenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-ethyl 3-[(4-methoxycarbonylbenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
PubChem CID155781626
Molecular FormulaC24H30N4O7
Molecular Weight486.53 g/mol
Exact Mass486.21
IUPAC Name5-O-tert-butyl 1-O-ethyl 3-[(4-methoxycarbonylbenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
SMILESCCOC(=O)n1nc(NC(=O)c2ccc(C(=O)OC)cc2)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C24H30N4O7/c1-8-34-22(32)28-17-16(13-27(24(17,5)6)21(31)35-23(2,3)4)18(26-28)25-19(29)14-9-11-15(12-10-14)20(30)33-7/h9-12H,8,13H2,1-7H3,(H,25,26,29)
InChIKeyQXKANEBOHNKXJE-UHFFFAOYSA-N
XLogP3.91
TPSA129.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

5-O-tert-butyl 1-O-ethyl 6,6-dimethyl-3-[(3-nitrobenzoyl)amino]-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
CID 121438506
5-O-tert-butyl 1-O-ethyl 6,6-dimethyl-3-[[(3R)-1-phenylmethoxycarbonylpiperidine-3-carbonyl]amino]-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
CID 140963661
5-O-tert-butyl 1-O-ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
CID 11237328
ethyl 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate
CID 59333968
5-O-tert-butyl 2-O-ethyl 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate
CID 68989603
ethyl 3-[2-(4-methoxycarbonylphenyl)-2-oxoethyl]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-1-carboxylate
CID 167541219
1-O-tert-butyl 5-O-methyl 3-[(4-fluorobenzoyl)amino]indazole-1,5-dicarboxylate
CID 122584383
ethyl 5-carbonochloridoyl-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate
CID 59333953
tert-butyl 1-(cyclopropanecarbonyl)-3-[(4-methylbenzoyl)amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 71476793
1-ethyl-6,6-dimethyl-3-[(4-nitrobenzoyl)amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid
CID 175232064
ditert-butyl 3-bromo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate
CID 121229345
ethyl 3-[[2-[ethyl(dimethyl)silyl]-2-methylpropanoyl]amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate
CID 140817019

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-ethyl 3-[(4-methoxycarbonylbenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 1-O-ethyl 3-[(4-methoxycarbonylbenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate (CID 155781626) is 5-O-tert-butyl 1-O-ethyl 3-[(4-methoxycarbonylbenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 1-O-ethyl 3-[(4-methoxycarbonylbenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 1-O-ethyl 3-[(4-methoxycarbonylbenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate is CCOC(=O)n1nc(NC(=O)c2ccc(C(=O)OC)cc2)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 5-O-tert-butyl 1-O-ethyl 3-[(4-methoxycarbonylbenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate?
The InChIKey is QXKANEBOHNKXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O7/c1-8-34-22(32)28-17-16(13-27(24(17,5)6)21(31)35-23(2,3)4)18(26-28)25-19(29)14-9-11-15(12-10-14)20(30)33-7/h9-12H,8,13H2,1-7H3,(H,25,26,29).
What are the key properties of 5-O-tert-butyl 1-O-ethyl 3-[(4-methoxycarbonylbenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate?
5-O-tert-butyl 1-O-ethyl 3-[(4-methoxycarbonylbenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate has a molecular weight of 486.53 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-ethyl 3-[(4-methoxycarbonylbenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate is sourced from PubChem (CID 155781626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).