3,5-dinitro-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)benzamide

C23H23N5O5 — CID 4729384

IUPAC3,5-dinitro-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)benzamide
SMILESCc1nn(-c2ccccc2)c2c1C(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)CC(C)(C)C2
InChIInChI=1S/C23H23N5O5/c1-14-21-19(24-22(29)15-9-17(27(30)31)11-18(10-15)28(32)33)12-23(2,3)13-20(21)26(25-14)16-7-5-4-6-8-16/h4-11,19H,12-13H2,1-3H3,(H,24,29)
InChIKeyVYLJKXMJQBDALN-UHFFFAOYSA-N
MW449.47 g/mol
LogP4.44
Rot. Bonds5

About 3,5-dinitro-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)benzamide

3,5-dinitro-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)benzamide (PubChem CID 4729384) has the molecular formula C23H23N5O5 and a molecular weight of 449.47 g/mol. Its IUPAC name is 3,5-dinitro-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)benzamide.

Molecular Properties

Compound Name3,5-dinitro-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)benzamide
PubChem CID4729384
Molecular FormulaC23H23N5O5
Molecular Weight449.47 g/mol
Exact Mass449.17
IUPAC Name3,5-dinitro-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)benzamide
SMILESCc1nn(-c2ccccc2)c2c1C(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)CC(C)(C)C2
InChIInChI=1S/C23H23N5O5/c1-14-21-19(24-22(29)15-9-17(27(30)31)11-18(10-15)28(32)33)12-23(2,3)13-20(21)26(25-14)16-7-5-4-6-8-16/h4-11,19H,12-13H2,1-3H3,(H,24,29)
InChIKeyVYLJKXMJQBDALN-UHFFFAOYSA-N
XLogP4.44
TPSA133.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 54.44
H-Bond Donors ≤ 51
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

4-fluoro-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)benzamide
CID 4729379
2-chloro-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)prop-2-enamide
CID 102454423
2-oxo-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)chromene-3-carboxamide
CID 3800061
N-[(4S)-3,6,6-trimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl]methanesulfonamide
CID 939265
3-methoxy-N-(3,6,6-trimethyl-1-pyridin-2-yl-5,7-dihydro-4H-indazol-4-yl)benzamide
CID 155979875
2-chloro-N-(3,6,6-trimethyl-1-pyridin-2-yl-5,7-dihydro-4H-indazol-4-yl)acetamide
CID 155979881
N-[(4R)-6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl]-3,4,5-trimethoxybenzamide
CID 42591856
3,5-dimethyl-N'-(3-nitrobenzoyl)-1-phenylpyrazole-4-carbohydrazide
CID 9033714
ethyl 3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]-5-nitrobenzoate
CID 46613025
5-chloro-3-methyl-N'-(3-nitrobenzoyl)-1-phenylpyrazole-4-carbohydrazide
CID 29259929
N-[(4S)-6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl]furan-3-carboxamide
CID 26333048
N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 24549001

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)benzamide?
The IUPAC name of 3,5-dinitro-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)benzamide (CID 4729384) is 3,5-dinitro-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)benzamide.
What is the SMILES notation for 3,5-dinitro-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)benzamide?
The canonical SMILES for 3,5-dinitro-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)benzamide is Cc1nn(-c2ccccc2)c2c1C(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)CC(C)(C)C2.
What is the InChIKey of 3,5-dinitro-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)benzamide?
The InChIKey is VYLJKXMJQBDALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O5/c1-14-21-19(24-22(29)15-9-17(27(30)31)11-18(10-15)28(32)33)12-23(2,3)13-20(21)26(25-14)16-7-5-4-6-8-16/h4-11,19H,12-13H2,1-3H3,(H,24,29).
What are the key properties of 3,5-dinitro-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)benzamide?
3,5-dinitro-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)benzamide has a molecular weight of 449.47 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)benzamide is sourced from PubChem (CID 4729384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).