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

C22H27N5O7 — CID 121438506

IUPAC5-O-tert-butyl 1-O-ethyl 6,6-dimethyl-3-[(3-nitrobenzoyl)amino]-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
SMILESCCOC(=O)n1nc(NC(=O)c2cccc([N+](=O)[O-])c2)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C22H27N5O7/c1-7-33-20(30)26-16-15(12-25(22(16,5)6)19(29)34-21(2,3)4)17(24-26)23-18(28)13-9-8-10-14(11-13)27(31)32/h8-11H,7,12H2,1-6H3,(H,23,24,28)
InChIKeyGMMFMSXZNUGQOQ-UHFFFAOYSA-N
MW473.49 g/mol
LogP4.03
Rot. Bonds4

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

5-O-tert-butyl 1-O-ethyl 6,6-dimethyl-3-[(3-nitrobenzoyl)amino]-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate (PubChem CID 121438506) has the molecular formula C22H27N5O7 and a molecular weight of 473.49 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-ethyl 6,6-dimethyl-3-[(3-nitrobenzoyl)amino]-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-ethyl 6,6-dimethyl-3-[(3-nitrobenzoyl)amino]-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
PubChem CID121438506
Molecular FormulaC22H27N5O7
Molecular Weight473.49 g/mol
Exact Mass473.19
IUPAC Name5-O-tert-butyl 1-O-ethyl 6,6-dimethyl-3-[(3-nitrobenzoyl)amino]-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
SMILESCCOC(=O)n1nc(NC(=O)c2cccc([N+](=O)[O-])c2)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C22H27N5O7/c1-7-33-20(30)26-16-15(12-25(22(16,5)6)19(29)34-21(2,3)4)17(24-26)23-18(28)13-9-8-10-14(11-13)27(31)32/h8-11H,7,12H2,1-6H3,(H,23,24,28)
InChIKeyGMMFMSXZNUGQOQ-UHFFFAOYSA-N
XLogP4.03
TPSA145.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
tert-butyl 2,6,6-trimethyl-3-[(3-nitrobenzoyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-2-ium-5-carboxylate
CID 140963675
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
tert-butyl 2-[(3-nitrobenzoyl)amino]pyridine-3-carboxylate
CID 172749572
ethyl 6-amino-3-[(3-nitrobenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 57385641
tert-butyl 4-[(3-nitrobenzoyl)carbamothioyl]piperazine-1-carboxylate
CID 4927391
N-(2-ethyl-5-methylpyrazol-3-yl)-3-nitrobenzamide
CID 45284644
1-ethyl-6,6-dimethyl-3-[(4-nitrobenzoyl)amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid
CID 175232064
tert-butyl 4-amino-5,5-dimethyl-3-[N'-(3-nitrophenyl)carbamimidoyl]-2H-pyrrole-1-carboxylate
CID 121443996
6-O-tert-butyl 3-O-ethyl 2-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 18910583
ethyl 4,5-dimethyl-2-(3-nitrobenzoyl)-3,6-dihydropyridazine-1-carboxylate
CID 100974859
N-[(5R)-2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
CID 11877727

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-ethyl 6,6-dimethyl-3-[(3-nitrobenzoyl)amino]-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate?
The IUPAC name of 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) is 5-O-tert-butyl 1-O-ethyl 6,6-dimethyl-3-[(3-nitrobenzoyl)amino]-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 1-O-ethyl 6,6-dimethyl-3-[(3-nitrobenzoyl)amino]-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 1-O-ethyl 6,6-dimethyl-3-[(3-nitrobenzoyl)amino]-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate is CCOC(=O)n1nc(NC(=O)c2cccc([N+](=O)[O-])c2)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 5-O-tert-butyl 1-O-ethyl 6,6-dimethyl-3-[(3-nitrobenzoyl)amino]-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate?
The InChIKey is GMMFMSXZNUGQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O7/c1-7-33-20(30)26-16-15(12-25(22(16,5)6)19(29)34-21(2,3)4)17(24-26)23-18(28)13-9-8-10-14(11-13)27(31)32/h8-11H,7,12H2,1-6H3,(H,23,24,28).
What are the key properties of 5-O-tert-butyl 1-O-ethyl 6,6-dimethyl-3-[(3-nitrobenzoyl)amino]-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate?
5-O-tert-butyl 1-O-ethyl 6,6-dimethyl-3-[(3-nitrobenzoyl)amino]-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate has a molecular weight of 473.49 g/mol, XLogP of 4.03, 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 6,6-dimethyl-3-[(3-nitrobenzoyl)amino]-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate is sourced from PubChem (CID 121438506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).