6,6-dimethyl-3-[(4-nitrobenzoyl)amino]-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylic acid

C15H15N5O5 — CID 175183349

IUPAC6,6-dimethyl-3-[(4-nitrobenzoyl)amino]-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylic acid
SMILESCC1(C)NCc2c(NC(=O)c3ccc([N+](=O)[O-])cc3)nn(C(=O)O)c21
InChIInChI=1S/C15H15N5O5/c1-15(2)11-10(7-16-15)12(18-19(11)14(22)23)17-13(21)8-3-5-9(6-4-8)20(24)25/h3-6,16H,7H2,1-2H3,(H,22,23)(H,17,18,21)
InChIKeyNFLPIKBZAWOOEU-UHFFFAOYSA-N
MW345.32 g/mol
LogP1.91
Rot. Bonds3

About 6,6-dimethyl-3-[(4-nitrobenzoyl)amino]-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylic acid

6,6-dimethyl-3-[(4-nitrobenzoyl)amino]-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylic acid (PubChem CID 175183349) has the molecular formula C15H15N5O5 and a molecular weight of 345.32 g/mol. Its IUPAC name is 6,6-dimethyl-3-[(4-nitrobenzoyl)amino]-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylic acid.

Molecular Properties

Compound Name6,6-dimethyl-3-[(4-nitrobenzoyl)amino]-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylic acid
PubChem CID175183349
Molecular FormulaC15H15N5O5
Molecular Weight345.32 g/mol
Exact Mass345.11
IUPAC Name6,6-dimethyl-3-[(4-nitrobenzoyl)amino]-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylic acid
SMILESCC1(C)NCc2c(NC(=O)c3ccc([N+](=O)[O-])cc3)nn(C(=O)O)c21
InChIInChI=1S/C15H15N5O5/c1-15(2)11-10(7-16-15)12(18-19(11)14(22)23)17-13(21)8-3-5-9(6-4-8)20(24)25/h3-6,16H,7H2,1-2H3,(H,22,23)(H,17,18,21)
InChIKeyNFLPIKBZAWOOEU-UHFFFAOYSA-N
XLogP1.91
TPSA139.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

1-ethyl-6,6-dimethyl-3-[(4-nitrobenzoyl)amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid
CID 175232064
2-(1-ethyl-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazol-3-yl)-1-(4-nitrophenyl)ethanone
CID 167584463
4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 692973
4-nitro-N-trimethylsilylbenzamide
CID 12726300
1-methyl-4-[(4-nitrobenzoyl)amino]pyrazole-5-carboxylic acid
CID 19406253
N-(1-ethyl-5-methylpyrazol-4-yl)-4-nitrobenzamide
CID 4865654
4-nitro-N-[6-[(4-nitrobenzoyl)amino]-2-pyridinyl]benzamide
CID 4320566
N-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide
CID 4166012
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(4-nitrobenzoyl)amino]benzamide
CID 21369267
ethyl 3-[[2-[ethyl(dimethyl)silyl]-2-methylpropanoyl]amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate
CID 140817019
N-(2-acetamidophenyl)-4-nitrobenzamide
CID 3737317
N-(3,5-dimethylphenyl)-4-nitrobenzamide
CID 2843294

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-[(4-nitrobenzoyl)amino]-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylic acid?
The IUPAC name of 6,6-dimethyl-3-[(4-nitrobenzoyl)amino]-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylic acid (CID 175183349) is 6,6-dimethyl-3-[(4-nitrobenzoyl)amino]-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylic acid.
What is the SMILES notation for 6,6-dimethyl-3-[(4-nitrobenzoyl)amino]-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylic acid?
The canonical SMILES for 6,6-dimethyl-3-[(4-nitrobenzoyl)amino]-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylic acid is CC1(C)NCc2c(NC(=O)c3ccc([N+](=O)[O-])cc3)nn(C(=O)O)c21.
What is the InChIKey of 6,6-dimethyl-3-[(4-nitrobenzoyl)amino]-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylic acid?
The InChIKey is NFLPIKBZAWOOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O5/c1-15(2)11-10(7-16-15)12(18-19(11)14(22)23)17-13(21)8-3-5-9(6-4-8)20(24)25/h3-6,16H,7H2,1-2H3,(H,22,23)(H,17,18,21).
What are the key properties of 6,6-dimethyl-3-[(4-nitrobenzoyl)amino]-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylic acid?
6,6-dimethyl-3-[(4-nitrobenzoyl)amino]-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylic acid has a molecular weight of 345.32 g/mol, XLogP of 1.91, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-[(4-nitrobenzoyl)amino]-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylic acid is sourced from PubChem (CID 175183349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).