tert-butyl 2,6,6-trimethyl-3-[(3-nitrobenzoyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-2-ium-5-carboxylate

C20H26N5O5+ — CID 140963675

IUPACtert-butyl 2,6,6-trimethyl-3-[(3-nitrobenzoyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-2-ium-5-carboxylate
SMILESC[n+]1[nH]c2c(c1NC(=O)c1cccc([N+](=O)[O-])c1)CN(C(=O)OC(C)(C)C)C2(C)C
InChIInChI=1S/C20H25N5O5/c1-19(2,3)30-18(27)24-11-14-15(20(24,4)5)22-23(6)16(14)21-17(26)12-8-7-9-13(10-12)25(28)29/h7-10H,11H2,1-6H3,(H,21,22,26)/p+1
InChIKeyZRIXGRWISOCRMP-UHFFFAOYSA-O
MW416.46 g/mol
LogP2.99
Rot. Bonds3

About tert-butyl 2,6,6-trimethyl-3-[(3-nitrobenzoyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-2-ium-5-carboxylate

tert-butyl 2,6,6-trimethyl-3-[(3-nitrobenzoyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-2-ium-5-carboxylate (PubChem CID 140963675) has the molecular formula C20H26N5O5+ and a molecular weight of 416.46 g/mol. Its IUPAC name is tert-butyl 2,6,6-trimethyl-3-[(3-nitrobenzoyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-2-ium-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,6,6-trimethyl-3-[(3-nitrobenzoyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-2-ium-5-carboxylate
PubChem CID140963675
Molecular FormulaC20H26N5O5+
Molecular Weight416.46 g/mol
Exact Mass416.19
IUPAC Nametert-butyl 2,6,6-trimethyl-3-[(3-nitrobenzoyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-2-ium-5-carboxylate
SMILESC[n+]1[nH]c2c(c1NC(=O)c1cccc([N+](=O)[O-])c1)CN(C(=O)OC(C)(C)C)C2(C)C
InChIInChI=1S/C20H25N5O5/c1-19(2,3)30-18(27)24-11-14-15(20(24,4)5)22-23(6)16(14)21-17(26)12-8-7-9-13(10-12)25(28)29/h7-10H,11H2,1-6H3,(H,21,22,26)/p+1
InChIKeyZRIXGRWISOCRMP-UHFFFAOYSA-O
XLogP2.99
TPSA121.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl 2,6,6-trimethyl-3-[(3-nitrobenzoyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-2-ium-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
tert-butyl 4-[(3-nitrobenzoyl)carbamothioyl]piperazine-1-carboxylate
CID 4927391
tert-butyl 2-[(3-nitrobenzoyl)amino]pyridine-3-carboxylate
CID 172749572
tert-butyl N-[3-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl]carbamate
CID 27662819
tert-butyl 4-amino-5,5-dimethyl-3-[N'-(3-nitrophenyl)carbamimidoyl]-2H-pyrrole-1-carboxylate
CID 121443996
tert-butyl (2S)-2-[[(3-nitrobenzoyl)amino]carbamoyl]pyrrolidine-1-carboxylate
CID 55944175
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
N-(bromomethyl)-3-nitrobenzamide
CID 152767931
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
methyl 3-[(3-nitrobenzoyl)amino]-4-pyrrolidin-1-ylbenzoate
CID 55516795
ethane;methyl 3-nitrobenzoate
CID 166455377
N-(3,5-dimethylphenyl)-3-nitrobenzamide
CID 710720

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,6,6-trimethyl-3-[(3-nitrobenzoyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-2-ium-5-carboxylate?
The IUPAC name of tert-butyl 2,6,6-trimethyl-3-[(3-nitrobenzoyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-2-ium-5-carboxylate (CID 140963675) is tert-butyl 2,6,6-trimethyl-3-[(3-nitrobenzoyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-2-ium-5-carboxylate.
What is the SMILES notation for tert-butyl 2,6,6-trimethyl-3-[(3-nitrobenzoyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-2-ium-5-carboxylate?
The canonical SMILES for tert-butyl 2,6,6-trimethyl-3-[(3-nitrobenzoyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-2-ium-5-carboxylate is C[n+]1[nH]c2c(c1NC(=O)c1cccc([N+](=O)[O-])c1)CN(C(=O)OC(C)(C)C)C2(C)C.
What is the InChIKey of tert-butyl 2,6,6-trimethyl-3-[(3-nitrobenzoyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-2-ium-5-carboxylate?
The InChIKey is ZRIXGRWISOCRMP-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25N5O5/c1-19(2,3)30-18(27)24-11-14-15(20(24,4)5)22-23(6)16(14)21-17(26)12-8-7-9-13(10-12)25(28)29/h7-10H,11H2,1-6H3,(H,21,22,26)/p+1.
What are the key properties of tert-butyl 2,6,6-trimethyl-3-[(3-nitrobenzoyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-2-ium-5-carboxylate?
tert-butyl 2,6,6-trimethyl-3-[(3-nitrobenzoyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-2-ium-5-carboxylate has a molecular weight of 416.46 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,6,6-trimethyl-3-[(3-nitrobenzoyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-2-ium-5-carboxylate is sourced from PubChem (CID 140963675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).