4-(2-benzyl-5-nitro-3-oxoindazol-1-yl)-N,N-dimethylbutanamide

C20H22N4O4 — CID 127027268

IUPAC4-(2-benzyl-5-nitro-3-oxoindazol-1-yl)-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCCn1c2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C20H22N4O4/c1-21(2)19(25)9-6-12-22-18-11-10-16(24(27)28)13-17(18)20(26)23(22)14-15-7-4-3-5-8-15/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3
InChIKeyLZKDAFYSBJOUOG-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.63
Rot. Bonds7

About 4-(2-benzyl-5-nitro-3-oxoindazol-1-yl)-N,N-dimethylbutanamide

4-(2-benzyl-5-nitro-3-oxoindazol-1-yl)-N,N-dimethylbutanamide (PubChem CID 127027268) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 4-(2-benzyl-5-nitro-3-oxoindazol-1-yl)-N,N-dimethylbutanamide.

Molecular Properties

Compound Name4-(2-benzyl-5-nitro-3-oxoindazol-1-yl)-N,N-dimethylbutanamide
PubChem CID127027268
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name4-(2-benzyl-5-nitro-3-oxoindazol-1-yl)-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCCn1c2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C20H22N4O4/c1-21(2)19(25)9-6-12-22-18-11-10-16(24(27)28)13-17(18)20(26)23(22)14-15-7-4-3-5-8-15/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3
InChIKeyLZKDAFYSBJOUOG-UHFFFAOYSA-N
XLogP2.63
TPSA90.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.63
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-benzyl-5-nitro-3-oxoindazol-1-yl)-N,N-dimethylbutanamide?
The IUPAC name of 4-(2-benzyl-5-nitro-3-oxoindazol-1-yl)-N,N-dimethylbutanamide (CID 127027268) is 4-(2-benzyl-5-nitro-3-oxoindazol-1-yl)-N,N-dimethylbutanamide.
What is the SMILES notation for 4-(2-benzyl-5-nitro-3-oxoindazol-1-yl)-N,N-dimethylbutanamide?
The canonical SMILES for 4-(2-benzyl-5-nitro-3-oxoindazol-1-yl)-N,N-dimethylbutanamide is CN(C)C(=O)CCCn1c2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1.
What is the InChIKey of 4-(2-benzyl-5-nitro-3-oxoindazol-1-yl)-N,N-dimethylbutanamide?
The InChIKey is LZKDAFYSBJOUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-21(2)19(25)9-6-12-22-18-11-10-16(24(27)28)13-17(18)20(26)23(22)14-15-7-4-3-5-8-15/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3.
What are the key properties of 4-(2-benzyl-5-nitro-3-oxoindazol-1-yl)-N,N-dimethylbutanamide?
4-(2-benzyl-5-nitro-3-oxoindazol-1-yl)-N,N-dimethylbutanamide has a molecular weight of 382.42 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzyl-5-nitro-3-oxoindazol-1-yl)-N,N-dimethylbutanamide is sourced from PubChem (CID 127027268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).