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

C17H19N5O5 — CID 175232064

IUPAC1-ethyl-6,6-dimethyl-3-[(4-nitrobenzoyl)amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid
SMILESCCn1nc(NC(=O)c2ccc([N+](=O)[O-])cc2)c2c1C(C)(C)N(C(=O)O)C2
InChIInChI=1S/C17H19N5O5/c1-4-21-13-12(9-20(16(24)25)17(13,2)3)14(19-21)18-15(23)10-5-7-11(8-6-10)22(26)27/h5-8H,4,9H2,1-3H3,(H,24,25)(H,18,19,23)
InChIKeyAXAZRAFCHJTJEB-UHFFFAOYSA-N
MW373.37 g/mol
LogP2.79
Rot. Bonds4

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

1-ethyl-6,6-dimethyl-3-[(4-nitrobenzoyl)amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid (PubChem CID 175232064) has the molecular formula C17H19N5O5 and a molecular weight of 373.37 g/mol. Its IUPAC name is 1-ethyl-6,6-dimethyl-3-[(4-nitrobenzoyl)amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-6,6-dimethyl-3-[(4-nitrobenzoyl)amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid
PubChem CID175232064
Molecular FormulaC17H19N5O5
Molecular Weight373.37 g/mol
Exact Mass373.14
IUPAC Name1-ethyl-6,6-dimethyl-3-[(4-nitrobenzoyl)amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid
SMILESCCn1nc(NC(=O)c2ccc([N+](=O)[O-])cc2)c2c1C(C)(C)N(C(=O)O)C2
InChIInChI=1S/C17H19N5O5/c1-4-21-13-12(9-20(16(24)25)17(13,2)3)14(19-21)18-15(23)10-5-7-11(8-6-10)22(26)27/h5-8H,4,9H2,1-3H3,(H,24,25)(H,18,19,23)
InChIKeyAXAZRAFCHJTJEB-UHFFFAOYSA-N
XLogP2.79
TPSA130.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-ethyl-6,6-dimethyl-3-[(4-nitrobenzoyl)amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid 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

6,6-dimethyl-3-[(4-nitrobenzoyl)amino]-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylic acid
CID 175183349
N-(1-ethyl-5-methylpyrazol-4-yl)-4-nitrobenzamide
CID 4865654
2-(1-ethyl-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazol-3-yl)-1-(4-nitrophenyl)ethanone
CID 167584463
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
2-ethyl-N-[3-[(4-nitrobenzoyl)amino]phenyl]pyrazole-3-carboxamide
CID 4865698
4-(ethylamino)-N-(4-nitrophenyl)benzamide
CID 62165605
N-(8-methyl-1-propylpyrazolo[3,4-b]quinolin-3-yl)-4-nitrobenzamide
CID 1422648
4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 692973
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-nitrobenzamide
CID 19322650
4-nitro-N-trimethylsilylbenzamide
CID 12726300
1-methyl-4-[(4-nitrobenzoyl)amino]-3-propylpyrazole-5-carboxamide
CID 11695639
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide
CID 17088718

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6,6-dimethyl-3-[(4-nitrobenzoyl)amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid?
The IUPAC name of 1-ethyl-6,6-dimethyl-3-[(4-nitrobenzoyl)amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid (CID 175232064) is 1-ethyl-6,6-dimethyl-3-[(4-nitrobenzoyl)amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-ethyl-6,6-dimethyl-3-[(4-nitrobenzoyl)amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-ethyl-6,6-dimethyl-3-[(4-nitrobenzoyl)amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid is CCn1nc(NC(=O)c2ccc([N+](=O)[O-])cc2)c2c1C(C)(C)N(C(=O)O)C2.
What is the InChIKey of 1-ethyl-6,6-dimethyl-3-[(4-nitrobenzoyl)amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid?
The InChIKey is AXAZRAFCHJTJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O5/c1-4-21-13-12(9-20(16(24)25)17(13,2)3)14(19-21)18-15(23)10-5-7-11(8-6-10)22(26)27/h5-8H,4,9H2,1-3H3,(H,24,25)(H,18,19,23).
What are the key properties of 1-ethyl-6,6-dimethyl-3-[(4-nitrobenzoyl)amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid?
1-ethyl-6,6-dimethyl-3-[(4-nitrobenzoyl)amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid has a molecular weight of 373.37 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6,6-dimethyl-3-[(4-nitrobenzoyl)amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid is sourced from PubChem (CID 175232064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).