6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylic acid

C21H25N7O7 — CID 91506997

IUPAC6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylic acid
SMILESCN1CCN(c2ccc(C(=O)Nc3c4c(nn3C(=O)O)C(C)(C)N(C(=O)O)C4)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H25N7O7/c1-21(2)16-13(11-26(21)19(30)31)17(27(23-16)20(32)33)22-18(29)12-4-5-14(15(10-12)28(34)35)25-8-6-24(3)7-9-25/h4-5,10H,6-9,11H2,1-3H3,(H,22,29)(H,30,31)(H,32,33)
InChIKeyTWNSPQPTRXHGFP-UHFFFAOYSA-N
MW487.47 g/mol
LogP2.05
Rot. Bonds4

About 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylic acid

6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylic acid (PubChem CID 91506997) has the molecular formula C21H25N7O7 and a molecular weight of 487.47 g/mol. Its IUPAC name is 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylic acid.

Molecular Properties

Compound Name6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylic acid
PubChem CID91506997
Molecular FormulaC21H25N7O7
Molecular Weight487.47 g/mol
Exact Mass487.18
IUPAC Name6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylic acid
SMILESCN1CCN(c2ccc(C(=O)Nc3c4c(nn3C(=O)O)C(C)(C)N(C(=O)O)C4)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H25N7O7/c1-21(2)16-13(11-26(21)19(30)31)17(27(23-16)20(32)33)22-18(29)12-4-5-14(15(10-12)28(34)35)25-8-6-24(3)7-9-25/h4-5,10H,6-9,11H2,1-3H3,(H,22,29)(H,30,31)(H,32,33)
InChIKeyTWNSPQPTRXHGFP-UHFFFAOYSA-N
XLogP2.05
TPSA174.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.47
LogP ≤ 52.05
H-Bond Donors ≤ 53
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 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 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate;dihydrochloride
CID 68990213
4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide
CID 35869005
ethyl 5-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-1-phenylpyrazole-4-carboxylate
CID 108738641
4-(4-methylpiperazin-1-yl)-3-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 108739279
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 110839499
N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 24651736
N-[2-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 26905770
dimethyl 5-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzene-1,3-dicarboxylate
CID 2946986
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone
CID 17431581
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 26251688
4-acetyl-5-methyl-2-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]furan-3-carboxamide
CID 108740637

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylic acid?
The IUPAC name of 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylic acid (CID 91506997) is 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylic acid.
What is the SMILES notation for 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylic acid?
The canonical SMILES for 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylic acid is CN1CCN(c2ccc(C(=O)Nc3c4c(nn3C(=O)O)C(C)(C)N(C(=O)O)C4)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylic acid?
The InChIKey is TWNSPQPTRXHGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O7/c1-21(2)16-13(11-26(21)19(30)31)17(27(23-16)20(32)33)22-18(29)12-4-5-14(15(10-12)28(34)35)25-8-6-24(3)7-9-25/h4-5,10H,6-9,11H2,1-3H3,(H,22,29)(H,30,31)(H,32,33).
What are the key properties of 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylic acid?
6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylic acid has a molecular weight of 487.47 g/mol, XLogP of 2.05, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylic acid is sourced from PubChem (CID 91506997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).