4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methyl-3-nitro-N-propylbenzamide

C24H30N4O4 — CID 139212958

IUPAC4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methyl-3-nitro-N-propylbenzamide
SMILESC=CCCc1nn(-c2ccc(C(=O)N(C)CCC)cc2[N+](=O)[O-])c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C24H30N4O4/c1-6-8-9-17-22-20(14-24(3,4)15-21(22)29)27(25-17)18-11-10-16(13-19(18)28(31)32)23(30)26(5)12-7-2/h6,10-11,13H,1,7-9,12,14-15H2,2-5H3
InChIKeyOLEIEDUOJRJKFE-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.54
Rot. Bonds8

About 4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methyl-3-nitro-N-propylbenzamide

4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methyl-3-nitro-N-propylbenzamide (PubChem CID 139212958) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is 4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methyl-3-nitro-N-propylbenzamide.

Molecular Properties

Compound Name4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methyl-3-nitro-N-propylbenzamide
PubChem CID139212958
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methyl-3-nitro-N-propylbenzamide
SMILESC=CCCc1nn(-c2ccc(C(=O)N(C)CCC)cc2[N+](=O)[O-])c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C24H30N4O4/c1-6-8-9-17-22-20(14-24(3,4)15-21(22)29)27(25-17)18-11-10-16(13-19(18)28(31)32)23(30)26(5)12-7-2/h6,10-11,13H,1,7-9,12,14-15H2,2-5H3
InChIKeyOLEIEDUOJRJKFE-UHFFFAOYSA-N
XLogP4.54
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methyl-3-nitro-N-propylbenzamide?
The IUPAC name of 4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methyl-3-nitro-N-propylbenzamide (CID 139212958) is 4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methyl-3-nitro-N-propylbenzamide.
What is the SMILES notation for 4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methyl-3-nitro-N-propylbenzamide?
The canonical SMILES for 4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methyl-3-nitro-N-propylbenzamide is C=CCCc1nn(-c2ccc(C(=O)N(C)CCC)cc2[N+](=O)[O-])c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methyl-3-nitro-N-propylbenzamide?
The InChIKey is OLEIEDUOJRJKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-6-8-9-17-22-20(14-24(3,4)15-21(22)29)27(25-17)18-11-10-16(13-19(18)28(31)32)23(30)26(5)12-7-2/h6,10-11,13H,1,7-9,12,14-15H2,2-5H3.
What are the key properties of 4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methyl-3-nitro-N-propylbenzamide?
4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methyl-3-nitro-N-propylbenzamide has a molecular weight of 438.53 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methyl-3-nitro-N-propylbenzamide is sourced from PubChem (CID 139212958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).