N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-2-methyl-3,5-dinitrobenzamide

C23H17N7O5 — CID 108747322

IUPACN-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-2-methyl-3,5-dinitrobenzamide
SMILESCc1c(C(=O)Nc2c(C#N)cnn2-c2cc(C)c3cccc(C)c3n2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C23H17N7O5/c1-12-5-4-6-17-13(2)7-20(26-21(12)17)28-22(15(10-24)11-25-28)27-23(31)18-8-16(29(32)33)9-19(14(18)3)30(34)35/h4-9,11H,1-3H3,(H,27,31)
InChIKeyMAFPFCZZXLEHTP-UHFFFAOYSA-N
MW471.43 g/mol
LogP4.29
Rot. Bonds5

About N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-2-methyl-3,5-dinitrobenzamide

N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-2-methyl-3,5-dinitrobenzamide (PubChem CID 108747322) has the molecular formula C23H17N7O5 and a molecular weight of 471.43 g/mol. Its IUPAC name is N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-2-methyl-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-2-methyl-3,5-dinitrobenzamide
PubChem CID108747322
Molecular FormulaC23H17N7O5
Molecular Weight471.43 g/mol
Exact Mass471.13
IUPAC NameN-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-2-methyl-3,5-dinitrobenzamide
SMILESCc1c(C(=O)Nc2c(C#N)cnn2-c2cc(C)c3cccc(C)c3n2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C23H17N7O5/c1-12-5-4-6-17-13(2)7-20(26-21(12)17)28-22(15(10-24)11-25-28)27-23(31)18-8-16(29(32)33)9-19(14(18)3)30(34)35/h4-9,11H,1-3H3,(H,27,31)
InChIKeyMAFPFCZZXLEHTP-UHFFFAOYSA-N
XLogP4.29
TPSA169.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.43
LogP ≤ 54.29
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-2-methyl-3,5-dinitrobenzamide?
The IUPAC name of N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-2-methyl-3,5-dinitrobenzamide (CID 108747322) is N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-2-methyl-3,5-dinitrobenzamide.
What is the SMILES notation for N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-2-methyl-3,5-dinitrobenzamide?
The canonical SMILES for N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-2-methyl-3,5-dinitrobenzamide is Cc1c(C(=O)Nc2c(C#N)cnn2-c2cc(C)c3cccc(C)c3n2)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-2-methyl-3,5-dinitrobenzamide?
The InChIKey is MAFPFCZZXLEHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N7O5/c1-12-5-4-6-17-13(2)7-20(26-21(12)17)28-22(15(10-24)11-25-28)27-23(31)18-8-16(29(32)33)9-19(14(18)3)30(34)35/h4-9,11H,1-3H3,(H,27,31).
What are the key properties of N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-2-methyl-3,5-dinitrobenzamide?
N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-2-methyl-3,5-dinitrobenzamide has a molecular weight of 471.43 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-2-methyl-3,5-dinitrobenzamide is sourced from PubChem (CID 108747322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).